----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:54:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.570057536385852 0.000000000000000 0.000000000000000 b 0.000000000000000 8.320059179999999 0.000000000000000 c -7.334947227436624 0.000000000000000 11.352070313905493 Atomic positions (fractional): *1 Ga 0.12786806747315 0.40114144419844 0.56080270004909 69.723 *2 Ga 0.74241157609576 0.11960595828605 0.20285835620928 69.723 3 Ga 0.25758842390424 0.61960595828605 0.29714164379072 69.723 4 Ga 0.12786806747315 0.09885855580156 0.06080270004909 69.723 5 Ga 0.87213193252685 0.90114144419844 0.93919729995091 69.723 6 Ga 0.25758842390424 0.88039404171395 0.79714164379072 69.723 7 Ga 0.74241157609576 0.38039404171395 0.70285835620928 69.723 8 Ga 0.87213193252685 0.59885855580156 0.43919729995091 69.723 *9 I 0.41760502962029 0.98172200231465 0.26437700081052 126.904 10 I 0.58239497037971 0.48172200231465 0.23562299918948 126.904 *11 I 0.68415293910271 0.70564235587190 0.54204890353451 126.904 12 I 0.68415293910271 0.79435764412810 0.04204890353451 126.904 13 I 0.41760502962029 0.51827799768535 0.76437700081052 126.904 *14 I 0.94713798198390 0.34164028154014 0.09236715566955 126.904 15 I 0.58239497037971 0.01827799768535 0.73562299918948 126.904 16 I 0.05286201801610 0.84164028154014 0.40763284433045 126.904 17 I 0.94713798198390 0.15835971845986 0.59236715566955 126.904 18 I 0.31584706089729 0.29435764412811 0.45795109646549 126.904 19 I 0.31584706089729 0.20564235587189 0.95795109646549 126.904 20 I 0.05286201801610 0.65835971845986 0.90763284433045 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.570057536385852 0.000000000000000 0.000000000000000 b 0.000000000000000 8.320059179999999 0.000000000000000 c -7.334947227436624 0.000000000000000 11.352070313905493 Atomic positions (fractional): *1 Ga 0.12786806747315 0.40114144419844 0.56080270004909 69.723 > 1 *2 Ga 0.74241157609576 0.11960595828605 0.20285835620928 69.723 > 2 3 Ga 0.25758842390424 0.61960595828605 0.29714164379072 69.723 > 3 4 Ga 0.12786806747315 0.09885855580156 0.06080270004909 69.723 > 4 5 Ga 0.87213193252685 0.90114144419844 0.93919729995091 69.723 > 5 6 Ga 0.25758842390424 0.88039404171395 0.79714164379072 69.723 > 6 7 Ga 0.74241157609576 0.38039404171395 0.70285835620928 69.723 > 7 8 Ga 0.87213193252685 0.59885855580156 0.43919729995091 69.723 > 8 *9 I 0.41760502962029 0.98172200231465 0.26437700081052 126.904 > 9 10 I 0.58239497037971 0.48172200231465 0.23562299918948 126.904 > 10 *11 I 0.68415293910271 0.70564235587190 0.54204890353451 126.904 > 11 12 I 0.68415293910271 0.79435764412810 0.04204890353451 126.904 > 12 13 I 0.41760502962029 0.51827799768535 0.76437700081052 126.904 > 13 *14 I 0.94713798198390 0.34164028154014 0.09236715566955 126.904 > 14 15 I 0.58239497037971 0.01827799768535 0.73562299918948 126.904 > 15 16 I 0.05286201801610 0.84164028154014 0.40763284433045 126.904 > 16 17 I 0.94713798198390 0.15835971845986 0.59236715566955 126.904 > 17 18 I 0.31584706089729 0.29435764412811 0.45795109646549 126.904 > 18 19 I 0.31584706089729 0.20564235587189 0.95795109646549 126.904 > 19 20 I 0.05286201801610 0.65835971845986 0.90763284433045 126.904 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.140115072771705 0.000000000000000 0.000000000000000 b 0.000000000000000 16.640118359999999 0.000000000000000 c -7.334947227436624 0.000000000000000 11.352070313905493 Atomic positions (fractional): *1 Ga 0.06393403373657 0.20057072209922 0.56080270004909 69.723 > 1 2 Ga 0.56393403373657 0.20057072209922 0.56080270004909 69.723 > 1 3 Ga 0.06393403373657 0.70057072209922 0.56080270004909 69.723 > 1 4 Ga 0.56393403373657 0.70057072209922 0.56080270004909 69.723 > 1 *5 Ga 0.37120578804788 0.05980297914303 0.20285835620928 69.723 > 2 6 Ga 0.87120578804788 0.05980297914303 0.20285835620928 69.723 > 2 7 Ga 0.37120578804788 0.55980297914303 0.20285835620928 69.723 > 2 8 Ga 0.87120578804788 0.55980297914303 0.20285835620928 69.723 > 2 9 Ga 0.12879421195212 0.30980297914303 0.29714164379072 69.723 > 3 10 Ga 0.62879421195212 0.30980297914303 0.29714164379072 69.723 > 3 11 Ga 0.12879421195212 0.80980297914303 0.29714164379072 69.723 > 3 12 Ga 0.62879421195212 0.80980297914303 0.29714164379072 69.723 > 3 13 Ga 0.06393403373657 0.04942927790078 0.06080270004909 69.723 > 4 14 Ga 0.56393403373657 0.04942927790078 0.06080270004909 69.723 > 4 15 Ga 0.06393403373657 0.54942927790078 0.06080270004909 69.723 > 4 16 Ga 0.56393403373657 0.54942927790078 0.06080270004909 69.723 > 4 17 Ga 0.43606596626343 0.45057072209922 0.93919729995091 69.723 > 5 18 Ga 0.93606596626343 0.45057072209922 0.93919729995091 69.723 > 5 19 Ga 0.43606596626343 0.95057072209922 0.93919729995091 69.723 > 5 20 Ga 0.93606596626343 0.95057072209922 0.93919729995091 69.723 > 5 21 Ga 0.12879421195212 0.44019702085697 0.79714164379072 69.723 > 6 22 Ga 0.62879421195212 0.44019702085697 0.79714164379072 69.723 > 6 23 Ga 0.12879421195212 0.94019702085697 0.79714164379072 69.723 > 6 24 Ga 0.62879421195212 0.94019702085697 0.79714164379072 69.723 > 6 25 Ga 0.37120578804788 0.19019702085697 0.70285835620928 69.723 > 7 26 Ga 0.87120578804788 0.19019702085697 0.70285835620928 69.723 > 7 27 Ga 0.37120578804788 0.69019702085697 0.70285835620928 69.723 > 7 28 Ga 0.87120578804788 0.69019702085697 0.70285835620928 69.723 > 7 29 Ga 0.43606596626343 0.29942927790078 0.43919729995091 69.723 > 8 30 Ga 0.93606596626343 0.29942927790078 0.43919729995091 69.723 > 8 31 Ga 0.43606596626343 0.79942927790078 0.43919729995091 69.723 > 8 32 Ga 0.93606596626343 0.79942927790078 0.43919729995091 69.723 > 8 *33 I 0.20880251481014 0.49086100115732 0.26437700081052 126.904 > 9 34 I 0.70880251481014 0.49086100115732 0.26437700081052 126.904 > 9 35 I 0.20880251481014 0.99086100115732 0.26437700081052 126.904 > 9 36 I 0.70880251481014 0.99086100115732 0.26437700081052 126.904 > 9 37 I 0.29119748518986 0.24086100115732 0.23562299918948 126.904 > 10 38 I 0.79119748518986 0.24086100115732 0.23562299918948 126.904 > 10 39 I 0.29119748518986 0.74086100115732 0.23562299918948 126.904 > 10 40 I 0.79119748518986 0.74086100115732 0.23562299918948 126.904 > 10 *41 I 0.34207646955135 0.35282117793595 0.54204890353451 126.904 > 11 42 I 0.84207646955135 0.35282117793595 0.54204890353451 126.904 > 11 43 I 0.34207646955135 0.85282117793595 0.54204890353451 126.904 > 11 44 I 0.84207646955135 0.85282117793595 0.54204890353451 126.904 > 11 45 I 0.34207646955135 0.39717882206405 0.04204890353451 126.904 > 12 46 I 0.84207646955135 0.39717882206405 0.04204890353451 126.904 > 12 47 I 0.34207646955135 0.89717882206405 0.04204890353451 126.904 > 12 48 I 0.84207646955135 0.89717882206405 0.04204890353451 126.904 > 12 49 I 0.20880251481014 0.25913899884268 0.76437700081052 126.904 > 13 50 I 0.70880251481014 0.25913899884268 0.76437700081052 126.904 > 13 51 I 0.20880251481014 0.75913899884268 0.76437700081052 126.904 > 13 52 I 0.70880251481014 0.75913899884268 0.76437700081052 126.904 > 13 *53 I 0.47356899099195 0.17082014077007 0.09236715566955 126.904 > 14 54 I 0.97356899099195 0.17082014077007 0.09236715566955 126.904 > 14 55 I 0.47356899099195 0.67082014077007 0.09236715566955 126.904 > 14 56 I 0.97356899099195 0.67082014077007 0.09236715566955 126.904 > 14 57 I 0.29119748518986 0.00913899884268 0.73562299918948 126.904 > 15 58 I 0.79119748518986 0.00913899884268 0.73562299918948 126.904 > 15 59 I 0.29119748518986 0.50913899884268 0.73562299918948 126.904 > 15 60 I 0.79119748518986 0.50913899884268 0.73562299918948 126.904 > 15 61 I 0.02643100900805 0.42082014077007 0.40763284433045 126.904 > 16 62 I 0.52643100900805 0.42082014077007 0.40763284433045 126.904 > 16 63 I 0.02643100900805 0.92082014077007 0.40763284433045 126.904 > 16 64 I 0.52643100900805 0.92082014077007 0.40763284433045 126.904 > 16 65 I 0.47356899099195 0.07917985922993 0.59236715566955 126.904 > 17 66 I 0.97356899099195 0.07917985922993 0.59236715566955 126.904 > 17 67 I 0.47356899099195 0.57917985922993 0.59236715566955 126.904 > 17 68 I 0.97356899099195 0.57917985922993 0.59236715566955 126.904 > 17 69 I 0.15792353044865 0.14717882206405 0.45795109646549 126.904 > 18 70 I 0.65792353044865 0.14717882206405 0.45795109646549 126.904 > 18 71 I 0.15792353044865 0.64717882206405 0.45795109646549 126.904 > 18 72 I 0.65792353044865 0.64717882206405 0.45795109646549 126.904 > 18 73 I 0.15792353044865 0.10282117793595 0.95795109646549 126.904 > 19 74 I 0.65792353044865 0.10282117793595 0.95795109646549 126.904 > 19 75 I 0.15792353044865 0.60282117793595 0.95795109646549 126.904 > 19 76 I 0.65792353044865 0.60282117793595 0.95795109646549 126.904 > 19 77 I 0.02643100900805 0.32917985922993 0.90763284433045 126.904 > 20 78 I 0.52643100900805 0.32917985922993 0.90763284433045 126.904 > 20 79 I 0.02643100900805 0.82917985922993 0.90763284433045 126.904 > 20 80 I 0.52643100900805 0.82917985922993 0.90763284433045 126.904 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3501667 0.0000000 -0.0065723 0.0000000 6.3929783 0.0000000 -0.0065821 0.0000000 6.0530891 -------------------------- Born effective charges -------------------------- 1 Ga 2.3590612 0.3417251 -0.0689789 0.4591820 1.7988025 0.3345112 -0.0846278 -0.1546261 1.9665895 2 Ga 2.2821522 0.0431180 -0.1828826 0.1560663 2.2485100 -0.3806462 -0.0769084 0.1213067 1.8616543 3 Ga 2.2821522 -0.0431180 -0.1828826 -0.1560663 2.2485100 0.3806462 -0.0769084 -0.1213067 1.8616543 4 Ga 2.3590612 -0.3417251 -0.0689789 -0.4591820 1.7988025 -0.3345112 -0.0846278 0.1546261 1.9665895 5 Ga 2.3590612 -0.3417251 -0.0689789 -0.4591820 1.7988025 -0.3345112 -0.0846278 0.1546261 1.9665895 6 Ga 2.2821522 0.0431180 -0.1828826 0.1560663 2.2485100 -0.3806462 -0.0769084 0.1213067 1.8616543 7 Ga 2.2821522 -0.0431180 -0.1828826 -0.1560663 2.2485100 0.3806462 -0.0769084 -0.1213067 1.8616543 8 Ga 2.3590612 0.3417251 -0.0689789 0.4591820 1.7988025 0.3345112 -0.0846278 -0.1546261 1.9665895 9 I -1.4743716 -0.3280582 -0.2196134 -0.4785506 -1.1932029 0.4451546 -0.0883602 0.6124826 -1.4404427 10 I -1.4743716 0.3280582 -0.2196134 0.4785506 -1.1932029 -0.4451546 -0.0883602 -0.6124826 -1.4404427 11 I -1.7014528 -0.0633704 0.1961544 0.1024240 -1.0194571 -0.1010825 -0.1449637 0.3337517 -1.4776294 12 I -1.7014528 0.0633704 0.1961544 -0.1024240 -1.0194571 0.1010825 -0.1449637 -0.3337517 -1.4776294 13 I -1.4743716 0.3280582 -0.2196134 0.4785506 -1.1932029 -0.4451546 -0.0883602 -0.6124826 -1.4404427 14 I -1.4653889 -0.1147008 0.2753204 0.2979818 -1.8346525 -0.4000632 0.3948601 -0.6797867 -0.9101717 15 I -1.4743716 -0.3280582 -0.2196134 -0.4785506 -1.1932029 0.4451546 -0.0883602 0.6124826 -1.4404427 16 I -1.4653889 0.1147008 0.2753204 -0.2979818 -1.8346525 0.4000632 0.3948601 0.6797867 -0.9101717 17 I -1.4653889 0.1147008 0.2753204 -0.2979818 -1.8346525 0.4000632 0.3948601 0.6797867 -0.9101717 18 I -1.7014528 -0.0633704 0.1961544 0.1024240 -1.0194571 -0.1010825 -0.1449637 0.3337517 -1.4776294 19 I -1.7014528 0.0633704 0.1961544 -0.1024240 -1.0194571 0.1010825 -0.1449637 -0.3337517 -1.4776294 20 I -1.4653889 -0.1147008 0.2753204 0.2979818 -1.8346525 -0.4000632 0.3948601 -0.6797867 -0.9101717 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1890 Number of blocks in projector: 1890 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 230 Use standard eigh solver. Tree of FC basis block matrices: - (1890, 1846), data: False |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 391), data: True |-- (400, 390), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.185 Solver_block: 200 / 640 - Time: 2.197 Solver_block: 300 / 640 - Time: 2.197 Solver_block: 400 / 640 - Time: 2.197 Solver_block: 500 / 640 - Time: 2.207 Solver_block: 600 / 640 - Time: 2.219 Solver_block: 640 / 640 - Time: 0.945 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.195 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1890 Number of blocks in projector: 1890 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 230 Use standard eigh solver. Tree of FC basis block matrices: - (1890, 1846), data: False |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 391), data: True |-- (400, 390), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:55:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:55:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.570057536385852 0.000000000000000 0.000000000000000 b 0.000000000000000 8.320059179999999 0.000000000000000 c -7.334947227436624 0.000000000000000 11.352070313905493 Atomic positions (fractional): 1 Ga 0.12786806747315 0.40114144419844 0.56080270004909 69.723 2 Ga 0.74241157609576 0.11960595828605 0.20285835620928 69.723 3 Ga 0.25758842390424 0.61960595828605 0.29714164379072 69.723 4 Ga 0.12786806747315 0.09885855580156 0.06080270004909 69.723 5 Ga 0.87213193252685 0.90114144419844 0.93919729995091 69.723 6 Ga 0.25758842390424 0.88039404171395 0.79714164379072 69.723 7 Ga 0.74241157609576 0.38039404171395 0.70285835620928 69.723 8 Ga 0.87213193252685 0.59885855580156 0.43919729995091 69.723 9 I 0.41760502962029 0.98172200231465 0.26437700081052 126.904 10 I 0.58239497037971 0.48172200231465 0.23562299918948 126.904 11 I 0.68415293910271 0.70564235587190 0.54204890353451 126.904 12 I 0.68415293910271 0.79435764412810 0.04204890353451 126.904 13 I 0.41760502962029 0.51827799768535 0.76437700081052 126.904 14 I 0.94713798198390 0.34164028154014 0.09236715566955 126.904 15 I 0.58239497037971 0.01827799768535 0.73562299918948 126.904 16 I 0.05286201801610 0.84164028154014 0.40763284433045 126.904 17 I 0.94713798198390 0.15835971845986 0.59236715566955 126.904 18 I 0.31584706089729 0.29435764412811 0.45795109646549 126.904 19 I 0.31584706089729 0.20564235587189 0.95795109646549 126.904 20 I 0.05286201801610 0.65835971845986 0.90763284433045 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.140115072771705 0.000000000000000 0.000000000000000 b 0.000000000000000 16.640118359999999 0.000000000000000 c -7.334947227436624 0.000000000000000 11.352070313905493 Atomic positions (fractional): 1 Ga 0.06393403373657 0.20057072209922 0.56080270004909 69.723 > 1 2 Ga 0.56393403373657 0.20057072209922 0.56080270004909 69.723 > 1 3 Ga 0.06393403373657 0.70057072209922 0.56080270004909 69.723 > 1 4 Ga 0.56393403373657 0.70057072209922 0.56080270004909 69.723 > 1 5 Ga 0.37120578804788 0.05980297914303 0.20285835620928 69.723 > 5 6 Ga 0.87120578804788 0.05980297914303 0.20285835620928 69.723 > 5 7 Ga 0.37120578804788 0.55980297914303 0.20285835620928 69.723 > 5 8 Ga 0.87120578804788 0.55980297914303 0.20285835620928 69.723 > 5 9 Ga 0.12879421195212 0.30980297914303 0.29714164379072 69.723 > 9 10 Ga 0.62879421195212 0.30980297914303 0.29714164379072 69.723 > 9 11 Ga 0.12879421195212 0.80980297914303 0.29714164379072 69.723 > 9 12 Ga 0.62879421195212 0.80980297914303 0.29714164379072 69.723 > 9 13 Ga 0.06393403373657 0.04942927790078 0.06080270004909 69.723 > 13 14 Ga 0.56393403373657 0.04942927790078 0.06080270004909 69.723 > 13 15 Ga 0.06393403373657 0.54942927790078 0.06080270004909 69.723 > 13 16 Ga 0.56393403373657 0.54942927790078 0.06080270004909 69.723 > 13 17 Ga 0.43606596626343 0.45057072209922 0.93919729995091 69.723 > 17 18 Ga 0.93606596626343 0.45057072209922 0.93919729995091 69.723 > 17 19 Ga 0.43606596626343 0.95057072209922 0.93919729995091 69.723 > 17 20 Ga 0.93606596626343 0.95057072209922 0.93919729995091 69.723 > 17 21 Ga 0.12879421195212 0.44019702085697 0.79714164379072 69.723 > 21 22 Ga 0.62879421195212 0.44019702085697 0.79714164379072 69.723 > 21 23 Ga 0.12879421195212 0.94019702085697 0.79714164379072 69.723 > 21 24 Ga 0.62879421195212 0.94019702085697 0.79714164379072 69.723 > 21 25 Ga 0.37120578804788 0.19019702085697 0.70285835620928 69.723 > 25 26 Ga 0.87120578804788 0.19019702085697 0.70285835620928 69.723 > 25 27 Ga 0.37120578804788 0.69019702085697 0.70285835620928 69.723 > 25 28 Ga 0.87120578804788 0.69019702085697 0.70285835620928 69.723 > 25 29 Ga 0.43606596626343 0.29942927790078 0.43919729995091 69.723 > 29 30 Ga 0.93606596626343 0.29942927790078 0.43919729995091 69.723 > 29 31 Ga 0.43606596626343 0.79942927790078 0.43919729995091 69.723 > 29 32 Ga 0.93606596626343 0.79942927790078 0.43919729995091 69.723 > 29 33 I 0.20880251481014 0.49086100115732 0.26437700081052 126.904 > 33 34 I 0.70880251481014 0.49086100115732 0.26437700081052 126.904 > 33 35 I 0.20880251481014 0.99086100115732 0.26437700081052 126.904 > 33 36 I 0.70880251481014 0.99086100115732 0.26437700081052 126.904 > 33 37 I 0.29119748518986 0.24086100115732 0.23562299918948 126.904 > 37 38 I 0.79119748518986 0.24086100115732 0.23562299918948 126.904 > 37 39 I 0.29119748518986 0.74086100115732 0.23562299918948 126.904 > 37 40 I 0.79119748518986 0.74086100115732 0.23562299918948 126.904 > 37 41 I 0.34207646955135 0.35282117793595 0.54204890353451 126.904 > 41 42 I 0.84207646955135 0.35282117793595 0.54204890353451 126.904 > 41 43 I 0.34207646955135 0.85282117793595 0.54204890353451 126.904 > 41 44 I 0.84207646955135 0.85282117793595 0.54204890353451 126.904 > 41 45 I 0.34207646955135 0.39717882206405 0.04204890353451 126.904 > 45 46 I 0.84207646955135 0.39717882206405 0.04204890353451 126.904 > 45 47 I 0.34207646955135 0.89717882206405 0.04204890353451 126.904 > 45 48 I 0.84207646955135 0.89717882206405 0.04204890353451 126.904 > 45 49 I 0.20880251481014 0.25913899884268 0.76437700081052 126.904 > 49 50 I 0.70880251481014 0.25913899884268 0.76437700081052 126.904 > 49 51 I 0.20880251481014 0.75913899884268 0.76437700081052 126.904 > 49 52 I 0.70880251481014 0.75913899884268 0.76437700081052 126.904 > 49 53 I 0.47356899099195 0.17082014077007 0.09236715566955 126.904 > 53 54 I 0.97356899099195 0.17082014077007 0.09236715566955 126.904 > 53 55 I 0.47356899099195 0.67082014077007 0.09236715566955 126.904 > 53 56 I 0.97356899099195 0.67082014077007 0.09236715566955 126.904 > 53 57 I 0.29119748518986 0.00913899884268 0.73562299918948 126.904 > 57 58 I 0.79119748518986 0.00913899884268 0.73562299918948 126.904 > 57 59 I 0.29119748518986 0.50913899884268 0.73562299918948 126.904 > 57 60 I 0.79119748518986 0.50913899884268 0.73562299918948 126.904 > 57 61 I 0.02643100900805 0.42082014077007 0.40763284433045 126.904 > 61 62 I 0.52643100900805 0.42082014077007 0.40763284433045 126.904 > 61 63 I 0.02643100900805 0.92082014077007 0.40763284433045 126.904 > 61 64 I 0.52643100900805 0.92082014077007 0.40763284433045 126.904 > 61 65 I 0.47356899099195 0.07917985922993 0.59236715566955 126.904 > 65 66 I 0.97356899099195 0.07917985922993 0.59236715566955 126.904 > 65 67 I 0.47356899099195 0.57917985922993 0.59236715566955 126.904 > 65 68 I 0.97356899099195 0.57917985922993 0.59236715566955 126.904 > 65 69 I 0.15792353044865 0.14717882206405 0.45795109646549 126.904 > 69 70 I 0.65792353044865 0.14717882206405 0.45795109646549 126.904 > 69 71 I 0.15792353044865 0.64717882206405 0.45795109646549 126.904 > 69 72 I 0.65792353044865 0.64717882206405 0.45795109646549 126.904 > 69 73 I 0.15792353044865 0.10282117793595 0.95795109646549 126.904 > 73 74 I 0.65792353044865 0.10282117793595 0.95795109646549 126.904 > 73 75 I 0.15792353044865 0.60282117793595 0.95795109646549 126.904 > 73 76 I 0.65792353044865 0.60282117793595 0.95795109646549 126.904 > 73 77 I 0.02643100900805 0.32917985922993 0.90763284433045 126.904 > 77 78 I 0.52643100900805 0.32917985922993 0.90763284433045 126.904 > 77 79 I 0.02643100900805 0.82917985922993 0.90763284433045 126.904 > 77 80 I 0.52643100900805 0.82917985922993 0.90763284433045 126.904 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3501667 0.0000000 -0.0065723 0.0000000 6.3929783 0.0000000 -0.0065821 0.0000000 6.0530891 -------------------------- Born effective charges -------------------------- 1 Ga 2.3590612 0.3417251 -0.0689789 0.4591820 1.7988025 0.3345112 -0.0846278 -0.1546261 1.9665895 2 Ga 2.2821522 0.0431180 -0.1828826 0.1560663 2.2485100 -0.3806462 -0.0769084 0.1213067 1.8616543 3 Ga 2.2821522 -0.0431180 -0.1828826 -0.1560663 2.2485100 0.3806462 -0.0769084 -0.1213067 1.8616543 4 Ga 2.3590612 -0.3417251 -0.0689789 -0.4591820 1.7988025 -0.3345112 -0.0846278 0.1546261 1.9665895 5 Ga 2.3590612 -0.3417251 -0.0689789 -0.4591820 1.7988025 -0.3345112 -0.0846278 0.1546261 1.9665895 6 Ga 2.2821522 0.0431180 -0.1828826 0.1560663 2.2485100 -0.3806462 -0.0769084 0.1213067 1.8616543 7 Ga 2.2821522 -0.0431180 -0.1828826 -0.1560663 2.2485100 0.3806462 -0.0769084 -0.1213067 1.8616543 8 Ga 2.3590612 0.3417251 -0.0689789 0.4591820 1.7988025 0.3345112 -0.0846278 -0.1546261 1.9665895 9 I -1.4743716 -0.3280582 -0.2196134 -0.4785506 -1.1932029 0.4451546 -0.0883602 0.6124826 -1.4404427 10 I -1.4743716 0.3280582 -0.2196134 0.4785506 -1.1932029 -0.4451546 -0.0883602 -0.6124826 -1.4404427 11 I -1.7014528 -0.0633704 0.1961544 0.1024240 -1.0194571 -0.1010825 -0.1449637 0.3337517 -1.4776294 12 I -1.7014528 0.0633704 0.1961544 -0.1024240 -1.0194571 0.1010825 -0.1449637 -0.3337517 -1.4776294 13 I -1.4743716 0.3280582 -0.2196134 0.4785506 -1.1932029 -0.4451546 -0.0883602 -0.6124826 -1.4404427 14 I -1.4653889 -0.1147008 0.2753204 0.2979818 -1.8346525 -0.4000632 0.3948601 -0.6797867 -0.9101717 15 I -1.4743716 -0.3280582 -0.2196134 -0.4785506 -1.1932029 0.4451546 -0.0883602 0.6124826 -1.4404427 16 I -1.4653889 0.1147008 0.2753204 -0.2979818 -1.8346525 0.4000632 0.3948601 0.6797867 -0.9101717 17 I -1.4653889 0.1147008 0.2753204 -0.2979818 -1.8346525 0.4000632 0.3948601 0.6797867 -0.9101717 18 I -1.7014528 -0.0633704 0.1961544 0.1024240 -1.0194571 -0.1010825 -0.1449637 0.3337517 -1.4776294 19 I -1.7014528 0.0633704 0.1961544 -0.1024240 -1.0194571 0.1010825 -0.1449637 -0.3337517 -1.4776294 20 I -1.4653889 -0.1147008 0.2753204 0.2979818 -1.8346525 -0.4000632 0.3948601 -0.6797867 -0.9101717 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0054 0.0000 0.0084] [ 0.0054 0.0000 -0.0084] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0054 0.0000 0.0084] [ 0.0054 0.0000 -0.0084] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0054 0.0000 0.0084] [ 0.0054 0.0000 -0.0084] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0054 0.0000 0.0084] [ 0.0054 0.0000 -0.0084] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0054 0.0000 0.0084] [ 0.0054 0.0000 -0.0084] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:55:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:55:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.570057536385852 0.000000000000000 0.000000000000000 b 0.000000000000000 8.320059179999999 0.000000000000000 c -7.334947227436624 0.000000000000000 11.352070313905493 Atomic positions (fractional): 1 Ga 0.12786806747315 0.40114144419844 0.56080270004909 69.723 2 Ga 0.74241157609576 0.11960595828605 0.20285835620928 69.723 3 Ga 0.25758842390424 0.61960595828605 0.29714164379072 69.723 4 Ga 0.12786806747315 0.09885855580156 0.06080270004909 69.723 5 Ga 0.87213193252685 0.90114144419844 0.93919729995091 69.723 6 Ga 0.25758842390424 0.88039404171395 0.79714164379072 69.723 7 Ga 0.74241157609576 0.38039404171395 0.70285835620928 69.723 8 Ga 0.87213193252685 0.59885855580156 0.43919729995091 69.723 9 I 0.41760502962029 0.98172200231465 0.26437700081052 126.904 10 I 0.58239497037971 0.48172200231465 0.23562299918948 126.904 11 I 0.68415293910271 0.70564235587190 0.54204890353451 126.904 12 I 0.68415293910271 0.79435764412810 0.04204890353451 126.904 13 I 0.41760502962029 0.51827799768535 0.76437700081052 126.904 14 I 0.94713798198390 0.34164028154014 0.09236715566955 126.904 15 I 0.58239497037971 0.01827799768535 0.73562299918948 126.904 16 I 0.05286201801610 0.84164028154014 0.40763284433045 126.904 17 I 0.94713798198390 0.15835971845986 0.59236715566955 126.904 18 I 0.31584706089729 0.29435764412811 0.45795109646549 126.904 19 I 0.31584706089729 0.20564235587189 0.95795109646549 126.904 20 I 0.05286201801610 0.65835971845986 0.90763284433045 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.140115072771705 0.000000000000000 0.000000000000000 b 0.000000000000000 16.640118359999999 0.000000000000000 c -7.334947227436624 0.000000000000000 11.352070313905493 Atomic positions (fractional): 1 Ga 0.06393403373657 0.20057072209922 0.56080270004909 69.723 > 1 2 Ga 0.56393403373657 0.20057072209922 0.56080270004909 69.723 > 1 3 Ga 0.06393403373657 0.70057072209922 0.56080270004909 69.723 > 1 4 Ga 0.56393403373657 0.70057072209922 0.56080270004909 69.723 > 1 5 Ga 0.37120578804788 0.05980297914303 0.20285835620928 69.723 > 5 6 Ga 0.87120578804788 0.05980297914303 0.20285835620928 69.723 > 5 7 Ga 0.37120578804788 0.55980297914303 0.20285835620928 69.723 > 5 8 Ga 0.87120578804788 0.55980297914303 0.20285835620928 69.723 > 5 9 Ga 0.12879421195212 0.30980297914303 0.29714164379072 69.723 > 9 10 Ga 0.62879421195212 0.30980297914303 0.29714164379072 69.723 > 9 11 Ga 0.12879421195212 0.80980297914303 0.29714164379072 69.723 > 9 12 Ga 0.62879421195212 0.80980297914303 0.29714164379072 69.723 > 9 13 Ga 0.06393403373657 0.04942927790078 0.06080270004909 69.723 > 13 14 Ga 0.56393403373657 0.04942927790078 0.06080270004909 69.723 > 13 15 Ga 0.06393403373657 0.54942927790078 0.06080270004909 69.723 > 13 16 Ga 0.56393403373657 0.54942927790078 0.06080270004909 69.723 > 13 17 Ga 0.43606596626343 0.45057072209922 0.93919729995091 69.723 > 17 18 Ga 0.93606596626343 0.45057072209922 0.93919729995091 69.723 > 17 19 Ga 0.43606596626343 0.95057072209922 0.93919729995091 69.723 > 17 20 Ga 0.93606596626343 0.95057072209922 0.93919729995091 69.723 > 17 21 Ga 0.12879421195212 0.44019702085697 0.79714164379072 69.723 > 21 22 Ga 0.62879421195212 0.44019702085697 0.79714164379072 69.723 > 21 23 Ga 0.12879421195212 0.94019702085697 0.79714164379072 69.723 > 21 24 Ga 0.62879421195212 0.94019702085697 0.79714164379072 69.723 > 21 25 Ga 0.37120578804788 0.19019702085697 0.70285835620928 69.723 > 25 26 Ga 0.87120578804788 0.19019702085697 0.70285835620928 69.723 > 25 27 Ga 0.37120578804788 0.69019702085697 0.70285835620928 69.723 > 25 28 Ga 0.87120578804788 0.69019702085697 0.70285835620928 69.723 > 25 29 Ga 0.43606596626343 0.29942927790078 0.43919729995091 69.723 > 29 30 Ga 0.93606596626343 0.29942927790078 0.43919729995091 69.723 > 29 31 Ga 0.43606596626343 0.79942927790078 0.43919729995091 69.723 > 29 32 Ga 0.93606596626343 0.79942927790078 0.43919729995091 69.723 > 29 33 I 0.20880251481014 0.49086100115732 0.26437700081052 126.904 > 33 34 I 0.70880251481014 0.49086100115732 0.26437700081052 126.904 > 33 35 I 0.20880251481014 0.99086100115732 0.26437700081052 126.904 > 33 36 I 0.70880251481014 0.99086100115732 0.26437700081052 126.904 > 33 37 I 0.29119748518986 0.24086100115732 0.23562299918948 126.904 > 37 38 I 0.79119748518986 0.24086100115732 0.23562299918948 126.904 > 37 39 I 0.29119748518986 0.74086100115732 0.23562299918948 126.904 > 37 40 I 0.79119748518986 0.74086100115732 0.23562299918948 126.904 > 37 41 I 0.34207646955135 0.35282117793595 0.54204890353451 126.904 > 41 42 I 0.84207646955135 0.35282117793595 0.54204890353451 126.904 > 41 43 I 0.34207646955135 0.85282117793595 0.54204890353451 126.904 > 41 44 I 0.84207646955135 0.85282117793595 0.54204890353451 126.904 > 41 45 I 0.34207646955135 0.39717882206405 0.04204890353451 126.904 > 45 46 I 0.84207646955135 0.39717882206405 0.04204890353451 126.904 > 45 47 I 0.34207646955135 0.89717882206405 0.04204890353451 126.904 > 45 48 I 0.84207646955135 0.89717882206405 0.04204890353451 126.904 > 45 49 I 0.20880251481014 0.25913899884268 0.76437700081052 126.904 > 49 50 I 0.70880251481014 0.25913899884268 0.76437700081052 126.904 > 49 51 I 0.20880251481014 0.75913899884268 0.76437700081052 126.904 > 49 52 I 0.70880251481014 0.75913899884268 0.76437700081052 126.904 > 49 53 I 0.47356899099195 0.17082014077007 0.09236715566955 126.904 > 53 54 I 0.97356899099195 0.17082014077007 0.09236715566955 126.904 > 53 55 I 0.47356899099195 0.67082014077007 0.09236715566955 126.904 > 53 56 I 0.97356899099195 0.67082014077007 0.09236715566955 126.904 > 53 57 I 0.29119748518986 0.00913899884268 0.73562299918948 126.904 > 57 58 I 0.79119748518986 0.00913899884268 0.73562299918948 126.904 > 57 59 I 0.29119748518986 0.50913899884268 0.73562299918948 126.904 > 57 60 I 0.79119748518986 0.50913899884268 0.73562299918948 126.904 > 57 61 I 0.02643100900805 0.42082014077007 0.40763284433045 126.904 > 61 62 I 0.52643100900805 0.42082014077007 0.40763284433045 126.904 > 61 63 I 0.02643100900805 0.92082014077007 0.40763284433045 126.904 > 61 64 I 0.52643100900805 0.92082014077007 0.40763284433045 126.904 > 61 65 I 0.47356899099195 0.07917985922993 0.59236715566955 126.904 > 65 66 I 0.97356899099195 0.07917985922993 0.59236715566955 126.904 > 65 67 I 0.47356899099195 0.57917985922993 0.59236715566955 126.904 > 65 68 I 0.97356899099195 0.57917985922993 0.59236715566955 126.904 > 65 69 I 0.15792353044865 0.14717882206405 0.45795109646549 126.904 > 69 70 I 0.65792353044865 0.14717882206405 0.45795109646549 126.904 > 69 71 I 0.15792353044865 0.64717882206405 0.45795109646549 126.904 > 69 72 I 0.65792353044865 0.64717882206405 0.45795109646549 126.904 > 69 73 I 0.15792353044865 0.10282117793595 0.95795109646549 126.904 > 73 74 I 0.65792353044865 0.10282117793595 0.95795109646549 126.904 > 73 75 I 0.15792353044865 0.60282117793595 0.95795109646549 126.904 > 73 76 I 0.65792353044865 0.60282117793595 0.95795109646549 126.904 > 73 77 I 0.02643100900805 0.32917985922993 0.90763284433045 126.904 > 77 78 I 0.52643100900805 0.32917985922993 0.90763284433045 126.904 > 77 79 I 0.02643100900805 0.82917985922993 0.90763284433045 126.904 > 77 80 I 0.52643100900805 0.82917985922993 0.90763284433045 126.904 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3501667 0.0000000 -0.0065723 0.0000000 6.3929783 0.0000000 -0.0065821 0.0000000 6.0530891 -------------------------- Born effective charges -------------------------- 1 Ga 2.3590612 0.3417251 -0.0689789 0.4591820 1.7988025 0.3345112 -0.0846278 -0.1546261 1.9665895 2 Ga 2.2821522 0.0431180 -0.1828826 0.1560663 2.2485100 -0.3806462 -0.0769084 0.1213067 1.8616543 3 Ga 2.2821522 -0.0431180 -0.1828826 -0.1560663 2.2485100 0.3806462 -0.0769084 -0.1213067 1.8616543 4 Ga 2.3590612 -0.3417251 -0.0689789 -0.4591820 1.7988025 -0.3345112 -0.0846278 0.1546261 1.9665895 5 Ga 2.3590612 -0.3417251 -0.0689789 -0.4591820 1.7988025 -0.3345112 -0.0846278 0.1546261 1.9665895 6 Ga 2.2821522 0.0431180 -0.1828826 0.1560663 2.2485100 -0.3806462 -0.0769084 0.1213067 1.8616543 7 Ga 2.2821522 -0.0431180 -0.1828826 -0.1560663 2.2485100 0.3806462 -0.0769084 -0.1213067 1.8616543 8 Ga 2.3590612 0.3417251 -0.0689789 0.4591820 1.7988025 0.3345112 -0.0846278 -0.1546261 1.9665895 9 I -1.4743716 -0.3280582 -0.2196134 -0.4785506 -1.1932029 0.4451546 -0.0883602 0.6124826 -1.4404427 10 I -1.4743716 0.3280582 -0.2196134 0.4785506 -1.1932029 -0.4451546 -0.0883602 -0.6124826 -1.4404427 11 I -1.7014528 -0.0633704 0.1961544 0.1024240 -1.0194571 -0.1010825 -0.1449637 0.3337517 -1.4776294 12 I -1.7014528 0.0633704 0.1961544 -0.1024240 -1.0194571 0.1010825 -0.1449637 -0.3337517 -1.4776294 13 I -1.4743716 0.3280582 -0.2196134 0.4785506 -1.1932029 -0.4451546 -0.0883602 -0.6124826 -1.4404427 14 I -1.4653889 -0.1147008 0.2753204 0.2979818 -1.8346525 -0.4000632 0.3948601 -0.6797867 -0.9101717 15 I -1.4743716 -0.3280582 -0.2196134 -0.4785506 -1.1932029 0.4451546 -0.0883602 0.6124826 -1.4404427 16 I -1.4653889 0.1147008 0.2753204 -0.2979818 -1.8346525 0.4000632 0.3948601 0.6797867 -0.9101717 17 I -1.4653889 0.1147008 0.2753204 -0.2979818 -1.8346525 0.4000632 0.3948601 0.6797867 -0.9101717 18 I -1.7014528 -0.0633704 0.1961544 0.1024240 -1.0194571 -0.1010825 -0.1449637 0.3337517 -1.4776294 19 I -1.7014528 0.0633704 0.1961544 -0.1024240 -1.0194571 0.1010825 -0.1449637 -0.3337517 -1.4776294 20 I -1.4653889 -0.1147008 0.2753204 0.2979818 -1.8346525 -0.4000632 0.3948601 -0.6797867 -0.9101717 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 6 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.46, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.465 ( 0.000 0.000 0.000) 0.000 0.888 ( 0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 0.951 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.069 ( 0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.417 ( 0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.534 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 3.497 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 5.592 ( 0.000 0.000 0.000) 0.000 5.715 ( 0.000 0.000 0.000) 0.000 5.822 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 6.058 ( 0.000 0.000 0.000) 0.000 6.094 ( 0.000 0.000 0.000) 0.000 8.456 ( 0.000 0.000 0.000) 0.000 8.463 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( 10.469 0.000 4.708) 11.478 0.264 ( 7.824 0.000 10.318) 12.949 0.317 ( 17.997 0.000 1.237) 18.039 0.513 ( 4.452 0.000 1.136) 4.595 0.842 ( -7.339 0.000 -4.867) 8.806 0.875 ( -2.939 0.000 -2.462) 3.834 0.916 ( 1.535 0.000 -1.468) 2.124 0.926 ( 1.539 0.000 -6.466) 6.647 0.983 ( 1.826 0.000 -1.798) 2.563 1.038 ( -2.095 0.000 3.860) 4.392 1.081 ( 1.258 0.000 -3.110) 3.355 1.116 ( -5.088 0.000 5.095) 7.201 1.239 ( -3.210 0.000 1.107) 3.395 1.248 ( -3.229 0.000 -1.834) 3.713 1.279 ( 2.206 0.000 -1.170) 2.497 1.300 ( -0.796 0.000 -0.849) 1.164 1.348 ( 0.606 0.000 -0.535) 0.808 1.363 ( 0.070 0.000 -1.550) 1.551 1.368 ( -2.078 0.000 2.861) 3.536 1.380 ( 0.224 0.000 1.489) 1.506 1.494 ( -1.428 0.000 0.491) 1.510 1.521 ( 5.984 0.000 -1.225) 6.109 1.608 ( 2.247 0.000 1.941) 2.969 1.609 ( 0.769 0.000 -1.875) 2.026 1.638 ( -0.112 0.000 0.995) 1.001 1.740 ( -4.093 0.000 0.166) 4.096 1.776 ( 0.641 0.000 0.558) 0.850 1.793 ( 0.230 0.000 1.811) 1.826 1.852 ( -1.923 0.000 2.773) 3.374 1.858 ( -0.743 0.000 -1.416) 1.599 1.877 ( 0.704 0.000 -1.521) 1.676 1.957 ( -3.877 0.000 0.672) 3.934 1.973 ( -0.653 0.000 0.864) 1.083 2.082 ( -2.487 0.000 1.158) 2.744 2.158 ( 1.971 0.000 1.334) 2.380 2.184 ( 0.201 0.000 3.377) 3.383 2.192 ( 4.776 0.000 -3.221) 5.760 2.205 ( 3.728 0.000 -0.968) 3.852 2.247 ( 0.295 0.000 0.664) 0.727 2.350 ( -2.777 0.000 1.938) 3.386 2.380 ( -0.609 0.000 0.394) 0.726 2.406 ( -0.510 0.000 -1.728) 1.802 2.427 ( 3.877 0.000 -4.885) 6.237 2.459 ( 0.775 0.000 1.945) 2.094 2.741 ( 0.020 0.000 -0.222) 0.223 3.005 ( 5.289 0.000 -11.697) 12.837 3.500 ( -0.976 0.000 -0.249) 1.008 3.510 ( 0.539 0.000 1.244) 1.356 4.382 ( -0.684 0.000 -1.027) 1.234 4.460 ( -3.527 0.000 5.214) 6.295 5.501 ( 0.737 0.000 -0.511) 0.897 5.597 ( 0.504 0.000 0.189) 0.538 5.734 ( 1.230 0.000 1.367) 1.839 5.854 ( 4.089 0.000 -5.940) 7.212 5.878 ( -1.394 0.000 -2.289) 2.680 6.005 ( 2.554 0.000 2.596) 3.642 6.053 ( -0.655 0.000 -0.043) 0.656 6.236 ( 0.126 0.000 -1.497) 1.502 8.457 ( 0.113 0.000 0.032) 0.117 8.464 ( 0.070 0.000 -0.001) 0.070 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 9.550 0.000 5.373) 10.958 0.458 ( 4.249 0.000 6.657) 7.897 0.597 ( -2.951 0.000 4.061) 5.020 0.598 ( 12.772 0.000 0.610) 12.786 0.671 ( 2.019 0.000 -5.381) 5.748 0.792 ( -1.739 0.000 -2.616) 3.141 0.871 ( 1.453 0.000 -8.313) 8.439 0.939 ( 0.674 0.000 -0.588) 0.894 1.015 ( 3.119 0.000 0.330) 3.136 1.033 ( -2.152 0.000 -2.390) 3.216 1.059 ( -1.165 0.000 4.073) 4.237 1.108 ( -3.294 0.000 4.604) 5.661 1.179 ( -2.567 0.000 -1.309) 2.882 1.208 ( -1.005 0.000 -3.433) 3.577 1.238 ( -3.437 0.000 1.034) 3.589 1.297 ( 3.291 0.000 -4.204) 5.339 1.338 ( -0.187 0.000 -1.373) 1.385 1.349 ( -0.536 0.000 1.120) 1.242 1.398 ( 2.066 0.000 1.919) 2.820 1.423 ( 2.502 0.000 2.344) 3.428 1.500 ( -2.028 0.000 3.207) 3.794 1.547 ( 0.622 0.000 -2.468) 2.545 1.632 ( 3.169 0.000 -1.388) 3.460 1.641 ( -0.833 0.000 1.263) 1.513 1.644 ( -1.312 0.000 1.352) 1.884 1.688 ( -0.333 0.000 1.620) 1.654 1.794 ( -0.843 0.000 -2.033) 2.201 1.805 ( -0.682 0.000 1.161) 1.347 1.842 ( -1.489 0.000 0.616) 1.611 1.855 ( 0.178 0.000 -1.069) 1.083 1.860 ( 0.107 0.000 1.976) 1.979 1.898 ( -2.436 0.000 1.493) 2.857 2.015 ( 5.460 0.000 -1.991) 5.812 2.025 ( -5.525 0.000 1.391) 5.697 2.164 ( -1.589 0.000 -1.475) 2.168 2.165 ( -3.959 0.000 -0.781) 4.035 2.232 ( 0.197 0.000 4.421) 4.425 2.255 ( 2.729 0.000 -0.168) 2.734 2.269 ( 2.587 0.000 -2.333) 3.483 2.355 ( -1.430 0.000 -0.328) 1.467 2.376 ( -0.031 0.000 -0.461) 0.462 2.386 ( 1.509 0.000 0.591) 1.621 2.438 ( 3.976 0.000 -5.205) 6.550 2.509 ( 2.133 0.000 2.514) 3.297 2.743 ( 0.231 0.000 0.547) 0.594 2.961 ( 0.712 0.000 -5.360) 5.407 3.481 ( -0.851 0.000 -0.080) 0.855 3.530 ( 0.006 0.000 1.280) 1.280 4.350 ( -1.300 0.000 -1.701) 2.141 4.459 ( -1.523 0.000 2.574) 2.991 5.508 ( 0.951 0.000 -0.738) 1.204 5.614 ( 1.208 0.000 0.342) 1.255 5.778 ( 1.675 0.000 1.899) 2.532 5.831 ( -1.282 0.000 -2.080) 2.443 5.859 ( 1.516 0.000 -1.923) 2.449 6.032 ( -1.732 0.000 -0.162) 1.740 6.082 ( 2.972 0.000 2.633) 3.971 6.219 ( -0.198 0.000 -1.452) 1.465 8.461 ( 0.184 0.000 0.067) 0.196 8.465 ( 0.094 0.000 -0.002) 0.095 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( -2.999 0.000 3.340) 4.489 0.543 ( -0.668 0.000 3.814) 3.872 0.646 ( 0.026 0.000 -3.400) 3.400 0.663 ( 7.825 0.000 5.803) 9.742 0.770 ( 5.895 0.000 -0.033) 5.895 0.790 ( -0.503 0.000 -5.141) 5.165 0.879 ( 7.548 0.000 0.061) 7.548 0.942 ( 0.940 0.000 1.029) 1.394 0.991 ( -0.153 0.000 -1.755) 1.762 1.009 ( -1.770 0.000 -5.194) 5.488 1.076 ( -2.615 0.000 4.573) 5.268 1.093 ( -2.824 0.000 2.968) 4.097 1.113 ( -3.240 0.000 -3.155) 4.522 1.184 ( 1.770 0.000 2.857) 3.361 1.245 ( -3.735 0.000 -4.260) 5.665 1.285 ( 4.034 0.000 3.212) 5.157 1.349 ( 0.756 0.000 -0.842) 1.132 1.365 ( 5.228 0.000 -2.314) 5.717 1.461 ( 1.632 0.000 3.378) 3.751 1.495 ( 1.795 0.000 2.512) 3.088 1.499 ( -0.353 0.000 1.155) 1.208 1.550 ( 3.286 0.000 -1.432) 3.584 1.620 ( -4.042 0.000 -0.795) 4.119 1.625 ( -1.448 0.000 0.626) 1.578 1.655 ( 0.757 0.000 -1.264) 1.473 1.679 ( -2.042 0.000 0.496) 2.101 1.750 ( -1.055 0.000 -0.520) 1.176 1.801 ( -2.112 0.000 0.085) 2.113 1.815 ( -2.243 0.000 0.770) 2.372 1.823 ( -0.922 0.000 0.393) 1.002 1.924 ( 3.567 0.000 2.185) 4.183 1.924 ( 1.558 0.000 1.354) 2.064 1.951 ( -3.947 0.000 0.839) 4.035 2.086 ( 4.644 0.000 -4.573) 6.518 2.090 ( -2.444 0.000 -1.615) 2.929 2.113 ( -1.745 0.000 1.135) 2.082 2.243 ( -1.840 0.000 0.370) 1.877 2.268 ( -2.215 0.000 -1.138) 2.490 2.302 ( 2.429 0.000 0.084) 2.430 2.316 ( 0.483 0.000 -0.434) 0.649 2.365 ( -1.194 0.000 0.426) 1.268 2.419 ( 0.641 0.000 -0.102) 0.649 2.450 ( 3.096 0.000 -3.269) 4.502 2.567 ( 1.812 0.000 1.527) 2.369 2.760 ( 0.384 0.000 1.238) 1.296 2.921 ( -0.325 0.000 -2.322) 2.344 3.473 ( -0.260 0.000 0.136) 0.293 3.535 ( -0.481 0.000 0.617) 0.782 4.311 ( -1.172 0.000 -1.412) 1.835 4.464 ( -0.470 0.000 1.326) 1.407 5.515 ( 0.601 0.000 -0.532) 0.802 5.640 ( 1.285 0.000 0.358) 1.334 5.796 ( -0.694 0.000 -1.149) 1.343 5.821 ( 1.221 0.000 1.302) 1.785 5.862 ( 0.400 0.000 -0.523) 0.658 5.998 ( -1.672 0.000 -0.525) 1.752 6.147 ( 1.700 0.000 1.863) 2.522 6.203 ( -0.114 0.000 -0.998) 1.004 8.464 ( 0.145 0.000 0.064) 0.159 8.467 ( 0.064 0.000 -0.002) 0.064 ======================= Grid point 4 (5/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 0.000 0.000 0.000) 0.000 0.544 ( 0.000 0.000 0.000) 0.000 0.635 ( 0.000 0.000 -0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.801 ( -0.000 0.000 0.000) 0.000 0.816 ( 0.000 0.000 0.000) 0.000 0.900 ( -0.000 0.000 -0.000) 0.000 0.958 ( 0.000 0.000 0.000) 0.000 0.977 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.089 ( -0.000 0.000 0.000) 0.000 1.111 ( 0.000 0.000 0.000) 0.000 1.132 ( -0.000 0.000 -0.000) 0.000 1.220 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.419 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.487 ( -0.000 0.000 0.000) 0.000 1.499 ( -0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 -0.000) 0.000 1.536 ( -0.000 0.000 0.000) 0.000 1.613 ( -0.000 0.000 -0.000) 0.000 1.628 ( -0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 -0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 -0.000) 0.000 1.956 ( -0.000 0.000 0.000) 0.000 1.998 ( -0.000 0.000 -0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.327 ( -0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 -0.000) 0.000 2.417 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 4.292 ( 0.000 0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.655 ( 0.000 0.000 0.000) 0.000 5.784 ( 0.000 0.000 0.000) 0.000 5.839 ( 0.000 0.000 0.000) 0.000 5.862 ( 0.000 0.000 0.000) 0.000 5.979 ( 0.000 0.000 0.000) 0.000 6.172 ( 0.000 0.000 0.000) 0.000 6.196 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 8.467 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/72) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( 0.000 10.756 0.000) 10.756 0.270 ( 0.000 12.723 0.000) 12.723 0.401 ( 0.000 18.461 0.000) 18.461 0.529 ( 0.000 2.139 0.000) 2.139 0.879 ( 0.000 -4.336 0.000) 4.336 0.888 ( 0.000 -0.275 0.000) 0.275 0.926 ( 0.000 -2.742 0.000) 2.742 0.938 ( 0.000 -0.106 0.000) 0.106 0.972 ( 0.000 -0.820 0.000) 0.820 1.037 ( 0.000 -0.038 0.000) 0.038 1.085 ( 0.000 0.146 0.000) 0.146 1.142 ( 0.000 -2.664 0.000) 2.664 1.184 ( 0.000 -3.600 0.000) 3.600 1.250 ( 0.000 -5.691 0.000) 5.691 1.274 ( 0.000 2.614 0.000) 2.614 1.294 ( 0.000 -0.884 0.000) 0.884 1.352 ( 0.000 -1.281 0.000) 1.281 1.369 ( 0.000 0.785 0.000) 0.785 1.425 ( 0.000 3.771 0.000) 3.771 1.458 ( 0.000 2.622 0.000) 2.622 1.511 ( 0.000 -0.508 0.000) 0.508 1.548 ( 0.000 1.703 0.000) 1.703 1.581 ( 0.000 1.142 0.000) 1.142 1.647 ( 0.000 1.094 0.000) 1.094 1.721 ( 0.000 -0.700 0.000) 0.700 1.763 ( 0.000 -0.174 0.000) 0.174 1.778 ( 0.000 0.973 0.000) 0.973 1.787 ( 0.000 0.240 0.000) 0.240 1.816 ( 0.000 2.764 0.000) 2.764 1.826 ( 0.000 -2.874 0.000) 2.874 1.916 ( 0.000 1.259 0.000) 1.259 1.942 ( 0.000 -2.998 0.000) 2.998 2.010 ( 0.000 -0.875 0.000) 0.875 2.047 ( 0.000 -3.300 0.000) 3.300 2.099 ( 0.000 1.062 0.000) 1.062 2.148 ( 0.000 0.415 0.000) 0.415 2.157 ( 0.000 2.059 0.000) 2.059 2.221 ( 0.000 -0.522 0.000) 0.522 2.274 ( 0.000 2.928 0.000) 2.928 2.359 ( 0.000 -0.224 0.000) 0.224 2.393 ( 0.000 1.320 0.000) 1.320 2.404 ( 0.000 -0.147 0.000) 0.147 2.435 ( 0.000 -0.670 0.000) 0.670 2.550 ( 0.000 1.030 0.000) 1.030 2.702 ( 0.000 -2.112 0.000) 2.112 2.705 ( 0.000 -3.464 0.000) 3.464 3.501 ( 0.000 0.283 0.000) 0.283 3.506 ( 0.000 -0.367 0.000) 0.367 4.334 ( 0.000 1.447 0.000) 1.447 4.513 ( 0.000 -1.775 0.000) 1.775 5.514 ( 0.000 1.608 0.000) 1.608 5.600 ( 0.000 0.698 0.000) 0.698 5.726 ( 0.000 1.037 0.000) 1.037 5.819 ( 0.000 -0.300 0.000) 0.300 5.891 ( 0.000 -1.751 0.000) 1.751 5.946 ( 0.000 -1.443 0.000) 1.443 6.118 ( 0.000 2.142 0.000) 2.142 6.266 ( 0.000 -0.690 0.000) 0.690 8.457 ( 0.000 0.079 0.000) 0.079 8.464 ( 0.000 0.028 0.000) 0.028 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.12 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( 5.597 6.498 0.506) 8.590 0.381 ( 8.396 7.836 3.680) 12.060 0.500 ( 7.605 13.454 3.329) 15.809 0.552 ( 3.899 2.605 -0.327) 4.701 0.830 ( -4.835 -1.713 -5.590) 7.586 0.868 ( -1.397 -0.481 -1.881) 2.392 0.903 ( -2.830 0.469 -0.100) 2.870 0.918 ( 1.286 -2.909 -3.695) 4.876 0.975 ( 0.605 -1.297 -0.435) 1.496 0.992 ( -2.048 -3.137 -0.479) 3.777 1.065 ( 0.621 0.802 0.168) 1.028 1.125 ( -1.849 -1.335 0.471) 2.329 1.173 ( -1.044 -3.827 -1.232) 4.154 1.260 ( -2.397 1.226 2.226) 3.493 1.278 ( 2.192 -2.461 1.224) 3.515 1.300 ( 0.504 0.864 -2.459) 2.655 1.338 ( -1.289 -1.777 2.627) 3.423 1.363 ( -0.262 1.584 -0.706) 1.754 1.386 ( -2.789 1.652 -2.361) 4.010 1.447 ( -4.569 3.361 0.785) 5.726 1.520 ( 4.412 0.498 -0.806) 4.512 1.528 ( -0.703 2.329 0.947) 2.610 1.612 ( 1.674 0.690 1.509) 2.357 1.647 ( -0.162 0.867 0.350) 0.948 1.675 ( -1.172 4.176 -1.514) 4.594 1.724 ( -2.049 -1.283 0.052) 2.418 1.766 ( -0.801 -0.298 -0.682) 1.094 1.806 ( -1.195 -0.950 0.768) 1.709 1.817 ( -0.606 -1.393 1.329) 2.018 1.857 ( 1.501 0.712 1.555) 2.275 1.915 ( -0.200 1.242 -0.647) 1.414 1.925 ( -1.075 -0.588 -1.611) 2.024 2.000 ( -0.155 0.570 1.439) 1.556 2.045 ( -2.541 -3.756 0.738) 4.594 2.103 ( 1.413 -0.781 1.177) 1.998 2.177 ( 2.216 -0.119 1.159) 2.504 2.199 ( 3.091 0.444 -0.003) 3.122 2.244 ( 2.111 0.117 0.445) 2.161 2.261 ( -1.373 3.009 -0.357) 3.327 2.372 ( -1.698 1.012 0.912) 2.177 2.385 ( 0.712 0.069 -0.196) 0.742 2.397 ( 0.061 -1.783 -2.124) 2.774 2.436 ( 0.410 0.391 -1.658) 1.753 2.481 ( 0.711 2.965 -0.042) 3.049 2.702 ( 0.099 -3.664 -0.438) 3.692 2.871 ( 9.126 -7.939 -3.720) 12.655 3.498 ( -0.839 -0.185 -0.148) 0.872 3.511 ( 0.433 0.096 1.075) 1.162 4.363 ( 0.793 0.107 1.556) 1.750 4.479 ( -2.835 -0.181 0.176) 2.847 5.516 ( 0.542 1.510 -0.400) 1.654 5.605 ( 0.618 0.632 0.002) 0.884 5.737 ( 0.937 0.656 0.883) 1.445 5.836 ( 2.525 -0.950 -2.092) 3.414 5.866 ( -0.975 -0.949 -1.710) 2.185 5.983 ( 2.277 -1.964 2.178) 3.713 6.103 ( -1.564 3.062 -0.116) 3.440 6.236 ( -1.113 -0.245 -1.302) 1.731 8.459 ( 0.110 0.102 0.086) 0.173 8.464 ( 0.077 0.036 -0.006) 0.085 ======================= Grid point 11 (8/72) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 7.465 0.852 3.417) 8.255 0.545 ( 4.602 4.730 5.248) 8.431 0.627 ( 1.025 2.144 2.029) 3.125 0.648 ( -1.007 1.113 -3.057) 3.405 0.692 ( 8.232 4.039 -0.049) 9.169 0.811 ( -1.737 1.635 -3.114) 3.922 0.878 ( 0.851 0.205 -5.542) 5.611 0.903 ( 1.698 -2.295 -0.783) 2.960 0.958 ( -2.167 -2.969 0.742) 3.750 0.992 ( 1.304 -4.237 -1.810) 4.788 1.095 ( 0.100 1.470 2.843) 3.202 1.103 ( -0.439 -1.518 -0.288) 1.606 1.145 ( -0.858 -0.031 0.546) 1.018 1.237 ( -2.209 1.900 -0.806) 3.024 1.243 ( -4.569 0.370 0.700) 4.637 1.301 ( -0.891 -1.107 -0.205) 1.436 1.326 ( -1.895 -1.337 -0.205) 2.328 1.372 ( 2.742 0.804 0.293) 2.872 1.381 ( 2.218 -0.756 0.865) 2.498 1.421 ( 0.616 2.672 1.510) 3.131 1.522 ( -2.515 0.156 1.195) 2.788 1.547 ( 1.211 0.442 -1.769) 2.189 1.621 ( -0.861 -0.533 -0.106) 1.018 1.654 ( 0.951 1.644 -0.882) 2.094 1.672 ( 0.164 1.285 1.349) 1.871 1.700 ( -1.045 0.820 0.809) 1.555 1.768 ( 1.372 -2.637 -0.725) 3.060 1.802 ( -2.240 -0.804 0.662) 2.470 1.810 ( 0.608 -0.362 1.192) 1.386 1.875 ( -1.572 2.087 -1.388) 2.958 1.896 ( -1.639 1.224 0.751) 2.180 1.910 ( 2.249 1.798 0.159) 2.884 1.983 ( -3.387 -2.495 1.549) 4.483 2.046 ( 3.240 1.305 -1.387) 3.758 2.140 ( 1.102 -1.354 -0.048) 1.746 2.184 ( -4.264 1.174 -0.333) 4.435 2.211 ( 0.024 -1.208 1.265) 1.749 2.268 ( 1.139 -0.194 -1.126) 1.614 2.271 ( 1.410 1.158 1.647) 2.458 2.343 ( -2.069 -1.421 -1.698) 3.030 2.356 ( -1.044 -0.469 0.195) 1.161 2.418 ( 2.042 -0.290 -0.423) 2.105 2.440 ( 3.134 1.720 -2.649) 4.449 2.531 ( 3.028 2.022 1.235) 3.846 2.704 ( 0.293 -3.707 0.393) 3.740 2.908 ( 2.095 -4.623 -4.086) 6.516 3.482 ( -0.775 0.094 0.003) 0.781 3.528 ( -0.033 -0.227 1.107) 1.131 4.363 ( -1.026 1.121 -1.115) 1.885 4.453 ( -1.309 -0.560 1.681) 2.203 5.523 ( 0.842 1.387 -0.604) 1.732 5.621 ( 1.195 0.493 0.127) 1.299 5.771 ( 1.461 -0.287 1.277) 1.962 5.824 ( -0.820 -0.659 -1.903) 2.174 5.858 ( 1.324 0.147 -0.933) 1.627 6.047 ( 0.541 -2.035 3.189) 3.821 6.074 ( 0.230 2.370 -1.320) 2.723 6.213 ( -0.575 -0.606 -0.707) 1.094 8.462 ( 0.154 0.122 0.085) 0.214 8.466 ( 0.098 0.042 -0.007) 0.106 ======================= Grid point 12 (9/72) ======================= q-point: ( 0.38 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 3.208 -0.207 3.266) 4.583 0.569 ( -1.946 2.873 3.124) 4.670 0.630 ( 0.043 2.582 0.447) 2.621 0.732 ( 5.246 -0.036 -0.069) 5.247 0.763 ( 0.642 1.779 1.452) 2.384 0.817 ( 3.712 0.392 -3.583) 5.174 0.853 ( 0.953 -1.379 0.181) 1.686 0.924 ( 0.175 -2.294 0.268) 2.316 0.939 ( 1.154 -3.087 -1.469) 3.608 0.974 ( 1.217 -0.807 -3.837) 4.106 1.082 ( -0.541 0.017 -0.632) 0.832 1.113 ( -2.190 -0.487 -0.355) 2.271 1.140 ( -2.804 2.365 2.470) 4.423 1.178 ( -1.910 0.009 3.539) 4.021 1.238 ( -3.274 -0.790 -1.311) 3.614 1.285 ( 4.858 1.251 0.543) 5.046 1.311 ( -0.555 -1.748 0.337) 1.865 1.413 ( 0.569 -1.673 2.271) 2.878 1.423 ( 3.362 0.550 -1.515) 3.729 1.460 ( 0.134 -2.457 1.503) 2.883 1.514 ( 1.603 0.547 -0.893) 1.915 1.559 ( 1.877 0.695 0.719) 2.127 1.617 ( -0.574 -0.254 0.469) 0.784 1.645 ( -1.963 1.093 -0.511) 2.304 1.668 ( -0.074 1.330 -0.535) 1.435 1.687 ( -0.601 0.459 -0.188) 0.779 1.746 ( -2.868 0.409 -0.557) 2.950 1.802 ( 0.770 -1.173 0.826) 1.628 1.814 ( -1.619 0.787 0.526) 1.876 1.839 ( -1.575 1.583 -1.203) 2.537 1.891 ( 0.229 -1.855 0.831) 2.046 1.937 ( 0.750 0.843 1.595) 1.954 1.980 ( 0.853 2.117 0.549) 2.347 2.088 ( 2.662 0.859 -1.354) 3.108 2.114 ( -2.796 1.109 -1.147) 3.219 2.131 ( 0.387 2.067 -0.815) 2.255 2.216 ( -1.064 -2.231 0.609) 2.546 2.254 ( -1.777 -1.373 -0.739) 2.364 2.288 ( 0.493 -0.967 -1.859) 2.152 2.319 ( 0.491 0.133 1.456) 1.543 2.339 ( -1.841 -1.403 0.770) 2.439 2.436 ( 1.717 -0.070 -1.831) 2.511 2.468 ( 2.079 1.932 -1.057) 3.029 2.588 ( 2.078 1.771 0.925) 2.883 2.719 ( 0.307 -3.706 1.227) 3.916 2.887 ( 0.075 -3.194 -2.234) 3.899 3.474 ( -0.268 0.175 0.154) 0.355 3.532 ( -0.476 -0.406 0.503) 0.803 4.327 ( -1.183 1.521 -1.277) 2.312 4.458 ( -0.355 -0.647 1.173) 1.386 5.529 ( 0.606 1.433 -0.431) 1.614 5.645 ( 1.211 0.264 0.236) 1.262 5.792 ( -0.177 -0.452 -1.114) 1.215 5.807 ( 0.499 -0.894 0.927) 1.381 5.867 ( 0.568 0.674 -0.341) 0.945 6.028 ( -1.918 2.250 0.168) 2.961 6.118 ( 2.368 -2.301 0.738) 3.384 6.199 ( -0.542 -0.490 -0.258) 0.775 8.465 ( 0.122 0.094 0.061) 0.166 8.467 ( 0.064 0.041 -0.005) 0.076 ======================= Grid point 13 (10/72) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 0.000 4.143 0.000) 4.143 0.597 ( 0.000 4.753 -0.000) 4.753 0.600 ( 0.000 -2.245 0.000) 2.245 0.751 ( 0.000 -0.286 0.000) 0.286 0.825 ( 0.000 1.213 -0.000) 1.213 0.840 ( 0.000 0.299 0.000) 0.299 0.854 ( -0.000 -2.383 -0.000) 2.383 0.893 ( 0.000 -4.505 0.000) 4.505 0.940 ( 0.000 -3.151 0.000) 3.151 1.027 ( 0.000 0.267 0.000) 0.267 1.030 ( -0.000 0.801 -0.000) 0.801 1.081 ( 0.000 0.351 -0.000) 0.351 1.157 ( 0.000 2.504 0.000) 2.504 1.157 ( -0.000 1.253 -0.000) 1.253 1.191 ( -0.000 -2.593 0.000) 2.593 1.308 ( -0.000 -1.719 -0.000) 1.719 1.380 ( 0.000 -1.169 0.000) 1.169 1.408 ( 0.000 -4.929 0.000) 4.929 1.457 ( 0.000 1.202 -0.000) 1.202 1.476 ( -0.000 -1.199 0.000) 1.199 1.528 ( 0.000 1.238 -0.000) 1.238 1.561 ( -0.000 -0.010 0.000) 0.010 1.596 ( 0.000 -0.464 0.000) 0.464 1.640 ( 0.000 1.269 0.000) 1.269 1.666 ( -0.000 2.661 0.000) 2.661 1.684 ( 0.000 1.485 0.000) 1.485 1.722 ( 0.000 -1.400 -0.000) 1.400 1.779 ( 0.000 0.955 -0.000) 0.955 1.810 ( 0.000 -0.267 0.000) 0.267 1.825 ( 0.000 2.604 0.000) 2.604 1.893 ( 0.000 -2.648 -0.000) 2.648 1.966 ( 0.000 1.305 -0.000) 1.305 2.001 ( -0.000 -0.027 0.000) 0.027 2.068 ( 0.000 3.134 0.000) 3.134 2.089 ( 0.000 2.238 0.000) 2.238 2.166 ( 0.000 0.759 0.000) 0.759 2.198 ( 0.000 -0.789 0.000) 0.789 2.213 ( 0.000 -1.121 0.000) 1.121 2.302 ( -0.000 -3.296 0.000) 3.296 2.314 ( 0.000 -1.085 0.000) 1.085 2.334 ( 0.000 0.182 0.000) 0.182 2.439 ( 0.000 0.427 -0.000) 0.427 2.480 ( 0.000 1.776 0.000) 1.776 2.611 ( 0.000 1.650 0.000) 1.650 2.730 ( 0.000 -3.717 0.000) 3.717 2.874 ( 0.000 -2.954 0.000) 2.954 3.474 ( 0.000 0.160 0.000) 0.160 3.529 ( -0.000 -0.452 0.000) 0.452 4.309 ( 0.000 1.629 0.000) 1.629 4.461 ( 0.000 -0.678 0.000) 0.678 5.532 ( -0.000 1.499 0.000) 1.499 5.658 ( 0.000 0.149 0.000) 0.149 5.782 ( 0.000 -0.183 0.000) 0.183 5.818 ( 0.000 -1.544 0.000) 1.544 5.870 ( 0.000 0.940 0.000) 0.940 6.012 ( 0.000 2.529 0.000) 2.529 6.144 ( 0.000 -2.456 0.000) 2.456 6.192 ( 0.000 -0.445 -0.000) 0.445 8.467 ( 0.000 0.076 0.000) 0.076 8.468 ( 0.000 0.040 0.000) 0.040 ======================= Grid point 18 (11/72) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 0.000 8.303 0.000) 8.303 0.497 ( 0.000 9.680 0.000) 9.680 0.558 ( 0.000 0.983 0.000) 0.983 0.686 ( 0.000 4.940 0.000) 4.940 0.812 ( 0.000 0.475 0.000) 0.475 0.823 ( 0.000 -4.709 0.000) 4.709 0.907 ( 0.000 -1.439 0.000) 1.439 0.910 ( 0.000 0.760 0.000) 0.760 0.958 ( 0.000 -0.955 0.000) 0.955 1.063 ( 0.000 1.012 0.000) 1.012 1.079 ( 0.000 -1.474 0.000) 1.474 1.087 ( 0.000 -2.135 0.000) 2.135 1.120 ( 0.000 -0.224 0.000) 0.224 1.137 ( 0.000 -4.151 0.000) 4.151 1.303 ( 0.000 0.960 0.000) 0.960 1.315 ( 0.000 -0.972 0.000) 0.972 1.342 ( 0.000 2.074 0.000) 2.074 1.369 ( 0.000 -0.983 0.000) 0.983 1.501 ( 0.000 2.940 0.000) 2.940 1.507 ( 0.000 0.802 0.000) 0.802 1.533 ( 0.000 4.157 0.000) 4.157 1.578 ( 0.000 1.480 0.000) 1.480 1.596 ( 0.000 0.278 0.000) 0.278 1.655 ( 0.000 -0.546 0.000) 0.546 1.726 ( 0.000 1.180 0.000) 1.180 1.737 ( 0.000 -2.323 0.000) 2.323 1.768 ( 0.000 -1.264 0.000) 1.264 1.792 ( 0.000 -0.126 0.000) 0.126 1.794 ( 0.000 -0.106 0.000) 0.106 1.853 ( 0.000 -0.493 0.000) 0.493 1.897 ( 0.000 -1.147 0.000) 1.147 1.925 ( 0.000 -2.392 0.000) 2.392 1.957 ( 0.000 -1.259 0.000) 1.259 1.992 ( 0.000 -0.796 0.000) 0.796 2.122 ( 0.000 1.307 0.000) 1.307 2.191 ( 0.000 -0.797 0.000) 0.797 2.210 ( 0.000 4.666 0.000) 4.666 2.218 ( 0.000 2.122 0.000) 2.122 2.327 ( 0.000 -2.108 0.000) 2.108 2.334 ( 0.000 2.308 0.000) 2.308 2.414 ( 0.000 0.284 0.000) 0.284 2.418 ( 0.000 0.711 0.000) 0.711 2.421 ( 0.000 0.105 0.000) 0.105 2.547 ( 0.000 -2.307 0.000) 2.307 2.632 ( 0.000 -2.516 0.000) 2.516 2.653 ( 0.000 -2.366 0.000) 2.366 3.500 ( 0.000 -0.152 0.000) 0.152 3.504 ( 0.000 0.009 0.000) 0.009 4.372 ( 0.000 2.194 0.000) 2.194 4.468 ( 0.000 -2.470 0.000) 2.470 5.555 ( 0.000 2.278 0.000) 2.278 5.611 ( 0.000 0.073 0.000) 0.073 5.754 ( 0.000 1.604 0.000) 1.604 5.812 ( 0.000 -0.555 0.000) 0.555 5.858 ( 0.000 -1.039 0.000) 1.039 5.908 ( 0.000 -2.220 0.000) 2.220 6.167 ( 0.000 2.458 0.000) 2.458 6.245 ( 0.000 -1.346 0.000) 1.346 8.459 ( 0.000 0.135 0.000) 0.135 8.464 ( 0.000 -0.034 0.000) 0.034 ======================= Grid point 19 (12/72) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 1.904 7.066 -2.607) 7.768 0.539 ( 4.148 5.869 0.659) 7.217 0.577 ( 3.242 1.277 -1.894) 3.966 0.711 ( 2.215 3.500 0.898) 4.238 0.798 ( -1.959 -1.637 -3.011) 3.948 0.825 ( 0.836 -1.997 -0.245) 2.179 0.884 ( -0.392 -0.795 -3.485) 3.596 0.892 ( -2.549 0.473 0.768) 2.704 0.944 ( -1.503 -0.801 0.373) 1.743 0.979 ( -1.758 0.731 -2.614) 3.234 1.045 ( -1.210 -1.803 -1.384) 2.575 1.114 ( 0.108 0.946 2.508) 2.682 1.135 ( 2.286 -0.583 0.084) 2.361 1.194 ( 1.751 -4.868 1.346) 5.345 1.284 ( -2.024 1.998 0.462) 2.881 1.304 ( -1.115 0.064 0.082) 1.120 1.342 ( -1.365 1.203 2.068) 2.754 1.373 ( 0.191 -1.060 -2.150) 2.405 1.456 ( -3.351 3.367 0.274) 4.759 1.497 ( -2.091 2.734 1.429) 3.727 1.547 ( 1.422 2.221 -0.835) 2.766 1.570 ( -0.585 1.663 -0.287) 1.786 1.613 ( 0.378 -0.584 0.920) 1.153 1.659 ( 0.159 -0.478 1.322) 1.415 1.703 ( -2.438 -1.387 -0.477) 2.845 1.710 ( -1.748 0.242 -0.576) 1.856 1.744 ( -1.764 -1.122 -1.500) 2.573 1.767 ( -0.586 -2.875 1.152) 3.152 1.804 ( -0.026 1.226 1.613) 2.026 1.892 ( 3.141 0.690 -0.057) 3.216 1.932 ( 2.926 0.119 -0.347) 2.949 1.940 ( 0.414 1.744 -0.841) 1.980 1.957 ( -0.607 -3.399 0.806) 3.546 1.999 ( 0.563 -0.177 0.895) 1.072 2.115 ( -0.633 1.198 0.718) 1.533 2.177 ( 0.096 -0.401 1.079) 1.155 2.232 ( 1.412 2.572 0.250) 2.945 2.251 ( 1.092 1.173 0.904) 1.840 2.316 ( -2.381 1.613 0.117) 2.878 2.344 ( 1.926 -2.586 -0.975) 3.368 2.377 ( -2.539 -0.558 -0.280) 2.614 2.388 ( -0.843 0.333 -2.459) 2.621 2.437 ( 1.338 0.432 -0.579) 1.521 2.540 ( 1.609 0.926 -0.413) 1.902 2.619 ( 0.230 -2.711 -0.654) 2.798 2.743 ( 6.499 -5.186 -1.056) 8.381 3.496 ( -0.528 0.115 0.096) 0.549 3.511 ( 0.174 -0.230 0.732) 0.787 4.384 ( 0.356 1.582 1.078) 1.947 4.456 ( -1.204 -1.698 -0.219) 2.093 5.555 ( 0.344 2.205 -0.376) 2.263 5.613 ( 0.451 -0.108 -0.202) 0.506 5.759 ( 0.569 1.367 0.164) 1.490 5.816 ( 0.726 -1.239 -1.020) 1.762 5.855 ( 0.521 0.320 -0.298) 0.680 5.935 ( 1.891 -2.717 1.390) 3.590 6.158 ( -1.304 2.408 0.263) 2.751 6.224 ( -1.510 -0.944 -0.725) 1.923 8.461 ( 0.120 0.119 0.101) 0.197 8.465 ( 0.089 -0.015 0.018) 0.092 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 4.398 2.950 0.444) 5.314 0.572 ( 3.339 -4.237 -2.353) 5.885 0.655 ( 2.720 4.631 1.313) 5.529 0.694 ( -3.312 2.686 -1.416) 4.493 0.770 ( 4.461 1.283 -1.286) 4.817 0.824 ( -1.751 -0.487 -1.527) 2.374 0.840 ( 1.016 -2.260 -2.001) 3.185 0.908 ( 1.603 -0.570 2.502) 3.025 0.929 ( -1.839 -0.360 0.233) 1.888 0.940 ( 0.051 3.081 -1.797) 3.567 1.025 ( 0.639 -3.824 -0.966) 3.995 1.153 ( -1.049 -0.179 -0.673) 1.259 1.163 ( 0.830 1.647 4.027) 4.429 1.227 ( 0.040 -1.816 2.531) 3.115 1.250 ( -2.801 0.090 -0.068) 2.804 1.286 ( 0.263 0.938 -0.110) 0.980 1.306 ( -4.164 0.209 0.559) 4.206 1.352 ( 0.314 -0.764 -0.845) 1.182 1.423 ( -1.607 2.269 0.609) 2.847 1.493 ( -4.160 -1.316 -2.065) 4.827 1.508 ( 0.907 4.045 2.248) 4.716 1.566 ( 0.992 1.366 -1.522) 2.273 1.608 ( -1.254 -0.931 0.400) 1.612 1.663 ( -1.164 -1.513 -0.515) 1.977 1.690 ( 0.533 0.641 1.484) 1.702 1.714 ( 0.067 0.875 -0.472) 0.996 1.739 ( 2.584 -0.006 1.413) 2.945 1.774 ( -0.844 -2.104 2.171) 3.139 1.813 ( 0.098 0.730 -0.277) 0.787 1.898 ( -2.495 -3.156 -1.283) 4.223 1.928 ( 0.905 1.970 -1.274) 2.514 1.932 ( -0.944 2.736 -1.649) 3.331 1.977 ( 3.100 2.054 0.425) 3.743 2.045 ( 3.835 -1.422 -0.690) 4.147 2.129 ( 0.848 0.507 0.798) 1.270 2.194 ( -0.222 -0.370 0.608) 0.745 2.229 ( -3.522 2.758 1.072) 4.600 2.254 ( -2.544 -0.970 1.444) 3.081 2.291 ( 0.754 -0.087 -0.586) 0.959 2.316 ( -1.222 -0.253 -1.081) 1.651 2.347 ( -1.488 -0.538 -1.361) 2.088 2.391 ( 1.801 -2.184 0.247) 2.842 2.464 ( 2.514 0.914 -0.334) 2.696 2.581 ( 3.190 -0.055 -0.690) 3.264 2.625 ( 0.884 -0.877 0.175) 1.257 2.803 ( 3.092 -5.407 -2.456) 6.696 3.488 ( -0.595 0.515 0.168) 0.805 3.519 ( -0.198 -0.683 0.718) 1.011 4.389 ( -0.693 1.356 -0.258) 1.545 4.437 ( -0.887 -0.998 0.700) 1.508 5.560 ( 0.703 2.140 -0.433) 2.293 5.623 ( 0.993 -0.471 -0.116) 1.105 5.774 ( 0.841 0.490 0.158) 0.986 5.806 ( -0.129 -0.993 -1.344) 1.676 5.874 ( 1.407 1.528 0.133) 2.081 5.986 ( 1.931 -3.419 1.747) 4.298 6.131 ( -1.495 2.606 -0.405) 3.031 6.197 ( -1.134 -0.974 -0.080) 1.497 8.464 ( 0.135 0.105 0.095) 0.195 8.466 ( 0.106 0.018 0.006) 0.108 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 3.215 -0.819 -0.035) 3.318 0.610 ( -1.119 -2.279 1.464) 2.931 0.665 ( 4.369 -0.382 3.409) 5.555 0.727 ( 0.734 5.173 1.124) 5.345 0.755 ( 0.060 -2.910 -5.233) 5.988 0.828 ( 1.268 2.189 0.502) 2.579 0.854 ( 1.072 -1.130 1.212) 1.974 0.884 ( -1.354 0.338 -2.168) 2.579 0.929 ( -0.846 2.253 0.314) 2.427 0.976 ( 2.750 -0.676 0.618) 2.898 1.046 ( 2.143 -3.499 0.064) 4.103 1.110 ( -2.945 -0.438 1.100) 3.174 1.145 ( -2.728 0.375 -1.980) 3.391 1.210 ( -3.725 -1.430 0.361) 4.006 1.229 ( -3.266 2.707 1.725) 4.579 1.284 ( -1.175 -0.492 0.219) 1.293 1.314 ( 3.903 0.511 1.095) 4.086 1.355 ( 1.570 -1.899 0.316) 2.484 1.423 ( -0.162 -0.375 1.575) 1.627 1.439 ( 0.470 -0.909 -1.364) 1.705 1.532 ( 0.485 1.761 -1.268) 2.224 1.566 ( -1.224 -0.095 1.659) 2.064 1.615 ( 1.570 0.226 0.936) 1.842 1.648 ( -0.678 -0.652 -0.349) 1.003 1.694 ( -2.406 1.149 1.089) 2.880 1.715 ( 1.598 1.909 -1.442) 2.876 1.751 ( -1.650 -0.366 1.004) 1.966 1.783 ( 0.699 -0.760 -0.399) 1.107 1.820 ( -1.870 -0.199 0.040) 1.881 1.838 ( -0.659 -1.567 0.052) 1.701 1.906 ( 1.064 3.313 -3.081) 4.648 1.968 ( 3.216 2.058 1.438) 4.080 2.012 ( 1.160 0.833 -1.915) 2.389 2.097 ( 4.133 -1.009 -1.963) 4.685 2.146 ( -0.036 2.036 0.430) 2.082 2.176 ( -1.208 1.685 0.260) 2.090 2.183 ( -2.417 0.225 1.159) 2.690 2.224 ( -1.692 -1.360 0.097) 2.174 2.265 ( -2.032 -1.119 -0.488) 2.370 2.308 ( -2.569 -2.000 0.434) 3.285 2.328 ( 0.575 0.971 1.114) 1.586 2.415 ( 1.354 -2.094 -0.615) 2.568 2.501 ( 2.069 1.570 -0.347) 2.620 2.616 ( 1.674 -2.006 -0.362) 2.638 2.650 ( 1.084 0.532 1.011) 1.575 2.806 ( 0.671 -4.540 -1.982) 4.999 3.482 ( -0.306 0.595 0.156) 0.687 3.518 ( -0.455 -0.893 0.290) 1.043 4.365 ( -0.987 2.068 -0.775) 2.419 4.438 ( -0.297 -1.335 0.710) 1.541 5.568 ( 0.632 2.247 -0.235) 2.346 5.641 ( 1.019 -0.791 0.099) 1.294 5.783 ( 0.288 -0.267 -0.651) 0.760 5.793 ( -0.167 -0.611 -0.233) 0.675 5.895 ( 0.861 2.171 0.182) 2.343 6.023 ( 0.342 -3.133 1.350) 3.429 6.113 ( 0.177 2.103 -0.683) 2.218 6.183 ( -0.733 -1.069 0.250) 1.320 8.467 ( 0.093 0.078 0.048) 0.131 8.468 ( 0.065 0.038 -0.000) 0.075 ======================= Grid point 22 (15/72) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 0.000 -2.044 0.000) 2.044 0.650 ( 0.000 -4.375 -0.000) 4.375 0.685 ( 0.000 3.695 0.000) 3.695 0.729 ( 0.000 2.504 0.000) 2.504 0.771 ( 0.000 -1.241 0.000) 1.241 0.838 ( -0.000 -2.572 -0.000) 2.572 0.858 ( 0.000 3.770 0.000) 3.770 0.881 ( 0.000 -0.294 0.000) 0.294 0.902 ( 0.000 1.552 -0.000) 1.552 1.004 ( 0.000 -2.346 0.000) 2.346 1.066 ( 0.000 1.624 -0.000) 1.624 1.092 ( 0.000 0.367 0.000) 0.367 1.119 ( 0.000 -3.702 -0.000) 3.702 1.157 ( 0.000 -3.408 0.000) 3.408 1.206 ( -0.000 3.143 0.000) 3.143 1.271 ( 0.000 -0.451 -0.000) 0.451 1.366 ( -0.000 0.888 0.000) 0.888 1.371 ( 0.000 0.294 -0.000) 0.294 1.441 ( 0.000 -2.222 -0.000) 2.222 1.462 ( 0.000 -0.606 0.000) 0.606 1.515 ( 0.000 -1.993 0.000) 1.993 1.545 ( 0.000 -1.583 0.000) 1.583 1.625 ( 0.000 2.852 0.000) 2.852 1.668 ( 0.000 -1.204 0.000) 1.204 1.672 ( -0.000 1.096 -0.000) 1.096 1.716 ( 0.000 2.272 -0.000) 2.272 1.735 ( 0.000 1.006 0.000) 1.006 1.781 ( 0.000 -0.588 -0.000) 0.588 1.804 ( 0.000 0.036 0.000) 0.036 1.839 ( 0.000 -2.460 -0.000) 2.460 1.901 ( 0.000 4.227 0.000) 4.227 2.000 ( 0.000 0.021 -0.000) 0.021 2.016 ( -0.000 3.668 0.000) 3.668 2.116 ( 0.000 -0.389 0.000) 0.389 2.135 ( 0.000 2.792 0.000) 2.792 2.184 ( 0.000 -0.537 -0.000) 0.537 2.187 ( 0.000 1.232 0.000) 1.232 2.198 ( 0.000 0.097 -0.000) 0.097 2.242 ( 0.000 -2.460 0.000) 2.460 2.279 ( 0.000 -2.623 0.000) 2.623 2.340 ( 0.000 0.713 0.000) 0.713 2.423 ( 0.000 -2.072 -0.000) 2.072 2.518 ( 0.000 2.086 0.000) 2.086 2.628 ( 0.000 -2.089 0.000) 2.089 2.668 ( 0.000 0.266 -0.000) 0.266 2.798 ( 0.000 -4.299 0.000) 4.299 3.480 ( 0.000 0.541 0.000) 0.541 3.515 ( 0.000 -0.905 0.000) 0.905 4.351 ( 0.000 2.420 0.000) 2.420 4.439 ( 0.000 -1.569 0.000) 1.569 5.572 ( 0.000 2.351 0.000) 2.351 5.652 ( 0.000 -0.934 0.000) 0.934 5.779 ( 0.000 -0.136 0.000) 0.136 5.792 ( 0.000 -0.971 0.000) 0.971 5.903 ( 0.000 2.425 0.000) 2.425 6.031 ( 0.000 -2.042 0.000) 2.042 6.114 ( 0.000 0.925 0.000) 0.925 6.178 ( 0.000 -0.980 0.000) 0.980 8.468 ( 0.000 0.062 0.000) 0.062 8.468 ( 0.000 0.042 0.000) 0.042 ======================= Grid point 27 (16/72) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 0.000 -3.278 0.000) 3.278 0.542 ( 0.000 3.278 0.000) 3.278 0.647 ( 0.000 -5.009 0.000) 5.009 0.647 ( 0.000 5.009 0.000) 5.009 0.779 ( 0.000 -1.625 0.000) 1.625 0.779 ( 0.000 1.625 0.000) 1.625 0.932 ( 0.000 -1.341 0.000) 1.341 0.932 ( 0.000 1.341 0.000) 1.341 0.996 ( 0.000 -6.205 0.000) 6.205 0.996 ( 0.000 6.205 0.000) 6.205 1.050 ( 0.000 -0.031 0.000) 0.031 1.050 ( 0.000 0.031 0.000) 0.031 1.148 ( 0.000 -0.396 0.000) 0.396 1.148 ( 0.000 0.396 0.000) 0.396 1.295 ( 0.000 -0.377 0.000) 0.377 1.295 ( 0.000 0.377 0.000) 0.377 1.363 ( 0.000 -0.357 0.000) 0.357 1.363 ( 0.000 0.357 0.000) 0.357 1.527 ( 0.000 -0.221 0.000) 0.221 1.527 ( 0.000 0.221 0.000) 0.221 1.593 ( 0.000 -0.330 0.000) 0.330 1.593 ( 0.000 0.330 0.000) 0.330 1.616 ( 0.000 -2.999 0.000) 2.999 1.616 ( 0.000 2.999 0.000) 2.999 1.727 ( 0.000 -1.302 0.000) 1.302 1.727 ( 0.000 1.302 0.000) 1.302 1.786 ( 0.000 -3.609 0.000) 3.609 1.786 ( 0.000 3.609 0.000) 3.609 1.790 ( 0.000 -0.296 0.000) 0.296 1.790 ( 0.000 0.296 0.000) 0.296 1.893 ( 0.000 -0.472 0.000) 0.472 1.893 ( 0.000 0.472 0.000) 0.472 1.975 ( 0.000 -1.068 0.000) 1.068 1.975 ( 0.000 1.068 0.000) 1.068 2.156 ( 0.000 -2.017 0.000) 2.017 2.156 ( 0.000 2.017 0.000) 2.017 2.266 ( 0.000 -1.544 0.000) 1.544 2.266 ( 0.000 1.544 0.000) 1.544 2.319 ( 0.000 -2.938 0.000) 2.938 2.319 ( 0.000 2.938 0.000) 2.938 2.423 ( 0.000 -0.216 0.000) 0.216 2.423 ( 0.000 0.216 0.000) 0.216 2.465 ( 0.000 -4.319 0.000) 4.319 2.465 ( 0.000 4.320 0.000) 4.320 2.621 ( 0.000 -0.730 0.000) 0.730 2.621 ( 0.000 0.730 0.000) 0.730 3.501 ( 0.000 -0.196 0.000) 0.196 3.501 ( 0.000 0.196 0.000) 0.196 4.419 ( 0.000 -2.436 0.000) 2.436 4.419 ( 0.000 2.436 0.000) 2.436 5.596 ( 0.000 -1.559 0.000) 1.559 5.596 ( 0.000 1.559 0.000) 1.559 5.788 ( 0.000 -1.668 0.000) 1.668 5.788 ( 0.000 1.668 0.000) 1.668 5.866 ( 0.000 -1.637 0.000) 1.637 5.866 ( 0.000 1.637 0.000) 1.637 6.212 ( 0.000 -1.989 0.000) 1.989 6.212 ( 0.000 1.989 0.000) 1.989 8.462 ( 0.000 -0.120 0.000) 0.120 8.462 ( 0.000 0.120 0.000) 0.120 ======================= Grid point 29 (17/72) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.401 -3.526 -3.669) 5.105 0.522 ( 0.401 3.526 -3.669) 5.105 0.682 ( 2.897 -4.359 1.503) 5.446 0.682 ( 2.897 4.359 1.503) 5.446 0.771 ( 1.151 -2.081 -3.417) 4.162 0.771 ( 1.151 2.081 -3.417) 4.162 0.911 ( -2.704 -1.722 -0.791) 3.302 0.911 ( -2.704 1.722 -0.791) 3.302 0.954 ( -0.836 -2.554 -0.778) 2.798 0.954 ( -0.836 2.554 -0.778) 2.798 1.080 ( 0.571 -3.897 0.339) 3.954 1.080 ( 0.571 3.897 0.339) 3.954 1.142 ( -0.716 -0.768 2.226) 2.461 1.142 ( -0.716 0.768 2.226) 2.461 1.320 ( 0.819 -0.647 0.168) 1.057 1.320 ( 0.819 0.647 0.168) 1.057 1.346 ( -1.381 -0.224 0.519) 1.493 1.346 ( -1.381 0.224 0.519) 1.493 1.508 ( -3.217 -1.937 0.753) 3.830 1.508 ( -3.217 1.937 0.753) 3.830 1.593 ( 0.566 -1.221 -0.920) 1.630 1.593 ( 0.566 1.221 -0.920) 1.630 1.613 ( -0.525 -3.145 0.387) 3.212 1.613 ( -0.525 3.145 0.387) 3.212 1.709 ( -0.085 -1.846 -0.219) 1.861 1.709 ( -0.085 1.846 -0.219) 1.861 1.727 ( -2.928 -0.676 0.262) 3.017 1.727 ( -2.928 0.676 0.262) 3.017 1.845 ( 1.196 -3.110 1.424) 3.624 1.845 ( 1.196 3.110 1.424) 3.624 1.929 ( 2.896 -0.445 0.038) 2.930 1.929 ( 2.896 0.445 0.038) 2.930 1.989 ( 1.459 -1.354 -0.206) 2.001 1.989 ( 1.459 1.354 -0.206) 2.001 2.148 ( -0.835 -2.038 0.884) 2.373 2.148 ( -0.835 2.038 0.884) 2.373 2.281 ( 1.257 -1.930 -0.705) 2.409 2.281 ( 1.257 1.930 -0.705) 2.409 2.302 ( -1.928 -2.415 1.342) 3.369 2.302 ( -1.928 2.415 1.342) 3.369 2.389 ( -1.417 -0.576 -2.752) 3.149 2.389 ( -1.417 0.576 -2.752) 3.149 2.478 ( 1.308 -3.960 -0.070) 4.171 2.478 ( 1.308 3.960 -0.070) 4.171 2.654 ( 3.467 -3.794 -0.549) 5.168 2.654 ( 3.467 3.794 -0.549) 5.168 3.503 ( -0.155 -0.468 0.388) 0.628 3.503 ( -0.155 0.468 0.388) 0.628 4.419 ( -0.299 -1.866 0.405) 1.932 4.419 ( -0.299 1.866 0.405) 1.932 5.596 ( 0.285 -1.593 -0.347) 1.656 5.596 ( 0.285 1.593 -0.347) 1.656 5.788 ( 0.366 -1.468 -0.517) 1.599 5.788 ( 0.366 1.468 -0.517) 1.599 5.883 ( 1.437 -2.228 0.693) 2.740 5.883 ( 1.437 2.228 0.693) 2.740 6.198 ( -1.362 -1.662 -0.118) 2.152 6.198 ( -1.362 1.662 -0.118) 2.152 8.463 ( 0.107 -0.097 0.062) 0.157 8.463 ( 0.107 0.097 0.062) 0.157 ======================= Grid point 31 (18/72) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 1.484 -2.112 -1.737) 3.111 0.502 ( 1.484 2.112 -1.737) 3.111 0.725 ( 2.255 -1.532 -6.354) 6.914 0.725 ( 2.255 1.532 -6.354) 6.914 0.771 ( 1.736 -3.713 3.217) 5.211 0.771 ( 1.736 3.713 3.217) 5.211 0.880 ( -0.408 -3.690 1.067) 3.862 0.880 ( -0.408 3.690 1.067) 3.862 0.939 ( -0.626 -1.476 -0.802) 1.792 0.939 ( -0.626 1.476 -0.802) 1.792 1.066 ( -2.180 -6.056 1.215) 6.550 1.066 ( -2.180 6.056 1.215) 6.550 1.191 ( 2.420 -1.407 2.882) 4.018 1.191 ( 2.420 1.407 2.882) 4.018 1.296 ( -2.919 -1.046 -0.611) 3.160 1.296 ( -2.919 1.046 -0.611) 3.160 1.323 ( -2.138 -1.858 -0.436) 2.866 1.323 ( -2.138 1.858 -0.436) 2.866 1.459 ( -1.630 -1.495 -1.103) 2.471 1.459 ( -1.630 1.495 -1.103) 2.471 1.578 ( -2.105 -2.046 1.946) 3.522 1.578 ( -2.105 2.046 1.946) 3.522 1.613 ( 0.295 -2.888 -0.530) 2.951 1.613 ( 0.295 2.888 -0.530) 2.951 1.709 ( 0.751 -1.299 0.664) 1.641 1.709 ( 0.751 1.299 0.664) 1.641 1.749 ( 1.492 -0.592 1.836) 2.439 1.749 ( 1.492 0.592 1.836) 2.439 1.835 ( -1.570 -2.121 -1.064) 2.845 1.835 ( -1.570 2.121 -1.064) 2.845 1.961 ( 2.224 -0.696 -2.294) 3.270 1.961 ( 2.224 0.696 -2.294) 3.270 2.013 ( 2.004 -1.573 -0.691) 2.640 2.013 ( 2.004 1.573 -0.691) 2.640 2.161 ( 0.777 -2.539 1.233) 2.927 2.161 ( 0.777 2.539 1.233) 2.927 2.253 ( -3.359 -0.770 0.788) 3.535 2.253 ( -3.359 0.770 0.788) 3.535 2.307 ( -0.776 -2.253 -0.487) 2.432 2.307 ( -0.776 2.253 -0.487) 2.432 2.348 ( -0.359 -1.213 0.037) 1.266 2.348 ( -0.359 1.213 0.037) 1.266 2.507 ( 2.462 -3.600 -0.363) 4.376 2.507 ( 2.462 3.600 -0.363) 4.376 2.699 ( 2.847 -4.921 -1.356) 5.845 2.699 ( 2.847 4.921 -1.356) 5.845 3.502 ( -0.393 -0.903 0.378) 1.055 3.502 ( -0.393 0.903 0.378) 1.055 4.415 ( -0.649 -1.215 0.249) 1.399 4.415 ( -0.649 1.215 0.249) 1.399 5.600 ( 0.737 -1.729 -0.293) 1.902 5.600 ( 0.737 1.729 -0.293) 1.902 5.787 ( 0.337 -0.837 -0.720) 1.154 5.787 ( 0.337 0.837 -0.720) 1.154 5.920 ( 1.762 -2.983 0.915) 3.583 5.920 ( 1.762 2.983 0.915) 3.583 6.173 ( -1.435 -1.550 -0.031) 2.113 6.173 ( -1.435 1.550 -0.031) 2.113 8.466 ( 0.121 -0.054 0.054) 0.143 8.466 ( 0.121 0.054 0.054) 0.143 ======================= Grid point 33 (19/72) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 1.686 -2.344 0.882) 3.019 0.533 ( 1.686 2.344 0.882) 3.019 0.701 ( 2.284 -2.275 -2.910) 4.343 0.701 ( 2.284 2.275 -2.910) 4.343 0.814 ( 0.167 -2.535 0.720) 2.641 0.814 ( 0.167 2.535 0.720) 2.641 0.912 ( -0.256 -2.694 2.716) 3.834 0.912 ( -0.256 2.694 2.716) 3.834 0.922 ( 0.800 -4.054 -0.622) 4.178 0.922 ( 0.800 4.054 -0.622) 4.178 1.053 ( -1.382 -4.003 2.315) 4.827 1.053 ( -1.382 4.003 2.315) 4.827 1.173 ( -3.461 -1.593 -4.194) 5.666 1.173 ( -3.461 1.593 -4.194) 5.666 1.277 ( -1.607 -1.407 0.895) 2.316 1.277 ( -1.607 1.407 0.895) 2.316 1.324 ( 3.576 -1.668 2.791) 4.833 1.324 ( 3.576 1.668 2.791) 4.833 1.425 ( -0.738 -0.276 -1.694) 1.869 1.425 ( -0.738 0.276 -1.694) 1.869 1.560 ( -3.326 -0.815 1.105) 3.598 1.560 ( -3.326 0.815 1.105) 3.598 1.627 ( 1.772 -1.328 0.745) 2.336 1.627 ( 1.772 1.328 0.745) 2.336 1.727 ( -1.799 -1.982 0.215) 2.685 1.727 ( -1.799 1.982 0.215) 2.685 1.753 ( 1.322 -1.115 -0.378) 1.770 1.753 ( 1.322 1.115 -0.378) 1.770 1.820 ( -0.821 -0.339 0.179) 0.906 1.820 ( -0.821 0.339 0.179) 0.906 1.972 ( 2.188 -2.474 -2.127) 3.929 1.972 ( 2.188 2.474 -2.127) 3.929 2.046 ( 4.302 -3.116 -2.238) 5.765 2.046 ( 4.302 3.116 -2.238) 5.765 2.185 ( 1.163 -1.511 -0.197) 1.917 2.185 ( 1.163 1.511 -0.197) 1.917 2.203 ( -3.940 -0.529 1.918) 4.414 2.203 ( -3.940 0.529 1.918) 4.414 2.265 ( -3.285 -1.642 0.332) 3.687 2.265 ( -3.285 1.642 0.332) 3.687 2.363 ( 0.521 -2.519 0.764) 2.684 2.363 ( 0.521 2.519 0.764) 2.684 2.546 ( 2.151 -3.109 0.144) 3.784 2.546 ( 2.151 3.109 0.144) 3.784 2.716 ( 1.092 -4.249 -1.275) 4.568 2.716 ( 1.092 4.249 -1.275) 4.568 3.498 ( -0.385 -1.013 0.166) 1.096 3.498 ( -0.385 1.013 0.166) 1.096 4.405 ( -0.573 -1.877 -0.008) 1.963 4.405 ( -0.573 1.877 -0.008) 1.963 5.612 ( 0.770 -1.986 -0.041) 2.131 5.612 ( 0.770 1.986 -0.041) 2.131 5.783 ( 0.042 -0.289 -0.589) 0.657 5.783 ( 0.042 0.289 -0.589) 0.657 5.953 ( 1.022 -3.437 0.656) 3.646 5.953 ( 1.022 3.437 0.656) 3.646 6.155 ( -0.662 -1.794 0.033) 1.912 6.155 ( -0.662 1.794 0.033) 1.912 8.468 ( 0.075 -0.018 0.022) 0.080 8.468 ( 0.075 0.018 0.022) 0.080 ======================= Grid point 35 (20/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 0.000 -3.235 0.000) 3.235 0.550 ( 0.000 3.235 0.000) 3.235 0.721 ( 0.000 -2.066 -0.000) 2.066 0.721 ( 0.000 2.066 0.000) 2.066 0.820 ( 0.000 -2.383 0.000) 2.383 0.820 ( 0.000 2.383 0.000) 2.383 0.896 ( -0.000 -2.223 0.000) 2.223 0.896 ( 0.000 2.223 0.000) 2.223 0.947 ( -0.000 -3.987 0.000) 3.987 0.947 ( 0.000 3.987 -0.000) 3.987 1.066 ( 0.000 -0.639 -0.000) 0.639 1.066 ( -0.000 0.639 0.000) 0.639 1.105 ( 0.000 -0.446 -0.000) 0.446 1.105 ( 0.000 0.446 0.000) 0.446 1.259 ( 0.000 -1.559 0.000) 1.559 1.259 ( -0.000 1.559 0.000) 1.559 1.394 ( 0.000 -2.036 -0.000) 2.036 1.394 ( 0.000 2.036 0.000) 2.036 1.420 ( -0.000 -3.411 0.000) 3.411 1.420 ( 0.000 3.411 0.000) 3.411 1.507 ( 0.000 -1.520 -0.000) 1.520 1.507 ( -0.000 1.520 0.000) 1.520 1.661 ( -0.000 -0.123 -0.000) 0.123 1.661 ( 0.000 0.123 0.000) 0.123 1.699 ( 0.000 -2.986 0.000) 2.986 1.699 ( -0.000 2.986 -0.000) 2.986 1.774 ( 0.000 -2.455 0.000) 2.455 1.774 ( 0.000 2.455 0.000) 2.455 1.803 ( -0.000 -0.059 0.000) 0.059 1.803 ( 0.000 0.059 -0.000) 0.059 1.977 ( 0.000 -2.909 -0.000) 2.909 1.977 ( 0.000 2.909 0.000) 2.909 2.088 ( -0.000 -2.323 0.000) 2.323 2.088 ( 0.000 2.323 -0.000) 2.323 2.169 ( 0.000 -1.332 0.000) 1.332 2.169 ( 0.000 1.332 0.000) 1.332 2.202 ( -0.000 -0.071 0.000) 0.071 2.202 ( 0.000 0.071 -0.000) 0.071 2.227 ( 0.000 -1.440 -0.000) 1.440 2.227 ( -0.000 1.440 0.000) 1.440 2.372 ( 0.000 -2.426 -0.000) 2.426 2.372 ( 0.000 2.426 0.000) 2.426 2.568 ( 0.000 -2.886 0.000) 2.886 2.568 ( 0.000 2.886 0.000) 2.886 2.716 ( 0.000 -3.563 0.000) 3.563 2.716 ( 0.000 3.563 0.000) 3.563 3.496 ( 0.000 -0.961 0.000) 0.961 3.496 ( 0.000 0.961 0.000) 0.961 4.400 ( 0.000 -2.294 0.000) 2.294 4.400 ( 0.000 2.294 0.000) 2.294 5.619 ( 0.000 -2.150 0.000) 2.150 5.619 ( 0.000 2.150 0.000) 2.150 5.780 ( 0.000 -0.290 0.000) 0.290 5.780 ( 0.000 0.290 0.000) 0.290 5.965 ( 0.000 -3.549 0.000) 3.549 5.965 ( 0.000 3.549 0.000) 3.549 6.150 ( 0.000 -1.804 0.000) 1.804 6.150 ( 0.000 1.804 0.000) 1.804 8.469 ( 0.000 -0.001 0.000) 0.001 8.469 ( 0.000 0.001 0.000) 0.001 ======================= Grid point 63 (21/72) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.181 ( -0.361 0.000 8.058) 8.066 0.250 ( -2.699 0.000 9.924) 10.285 0.370 ( -1.942 0.000 15.429) 15.551 0.461 ( 1.467 0.000 0.138) 1.474 0.783 ( 0.957 0.000 -8.549) 8.603 0.843 ( -1.473 0.000 -7.381) 7.526 0.882 ( 3.185 0.000 -3.487) 4.723 0.915 ( -1.358 0.000 -5.507) 5.671 0.957 ( -1.520 0.000 2.559) 2.976 1.020 ( 0.981 0.000 0.802) 1.267 1.128 ( -2.374 0.000 1.626) 2.878 1.165 ( 1.072 0.000 -4.345) 4.475 1.231 ( 0.780 0.000 -2.356) 2.481 1.260 ( -3.016 0.000 3.849) 4.890 1.321 ( 2.272 0.000 -0.090) 2.274 1.323 ( -1.005 0.000 -1.567) 1.861 1.357 ( 1.730 0.000 -0.406) 1.777 1.359 ( -2.407 0.000 -0.429) 2.445 1.373 ( 2.982 0.000 2.492) 3.887 1.454 ( -0.890 0.000 1.802) 2.010 1.455 ( -2.180 0.000 2.761) 3.518 1.543 ( 0.915 0.000 -0.525) 1.055 1.565 ( -3.118 0.000 -1.231) 3.353 1.605 ( -1.489 0.000 -0.767) 1.675 1.655 ( 0.093 0.000 1.858) 1.861 1.733 ( 0.156 0.000 -0.763) 0.778 1.760 ( -0.051 0.000 -0.671) 0.673 1.800 ( 0.776 0.000 1.247) 1.469 1.840 ( 2.496 0.000 -0.166) 2.502 1.852 ( -0.874 0.000 -2.588) 2.732 1.991 ( 1.150 0.000 0.594) 1.294 1.993 ( 2.005 0.000 0.708) 2.126 2.033 ( -0.465 0.000 2.494) 2.537 2.090 ( 2.336 0.000 -0.058) 2.337 2.126 ( -10.085 0.000 -0.192) 10.087 2.141 ( 2.386 0.000 -0.624) 2.466 2.158 ( 0.830 0.000 1.123) 1.396 2.220 ( 0.074 0.000 2.600) 2.601 2.264 ( 1.855 0.000 1.359) 2.300 2.305 ( 1.175 0.000 -3.608) 3.795 2.400 ( -1.204 0.000 -0.904) 1.505 2.430 ( -1.126 0.000 -1.151) 1.610 2.486 ( -6.457 0.000 2.978) 7.110 2.523 ( -5.157 0.000 0.914) 5.238 2.656 ( 10.060 0.000 -0.662) 10.081 2.713 ( 1.417 0.000 -2.377) 2.768 3.507 ( 0.967 0.000 0.738) 1.216 3.517 ( -0.869 0.000 0.392) 0.953 4.395 ( -1.516 0.000 0.203) 1.529 4.417 ( 7.004 0.000 -0.550) 7.026 5.513 ( -0.912 0.000 1.330) 1.613 5.580 ( 0.888 0.000 -1.057) 1.381 5.735 ( 0.399 0.000 1.748) 1.793 5.860 ( -0.503 0.000 -3.309) 3.347 5.929 ( -11.344 0.000 0.772) 11.370 5.968 ( 2.779 0.000 -0.249) 2.790 6.088 ( -0.969 0.000 2.388) 2.577 6.189 ( 2.291 0.000 -1.451) 2.712 8.458 ( -0.034 0.000 0.100) 0.106 8.462 ( 0.037 0.000 -0.072) 0.081 ======================= Grid point 64 (22/72) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 6.702 0.000 6.332) 9.220 0.385 ( 12.553 0.000 4.598) 13.368 0.511 ( 1.506 0.000 9.080) 9.204 0.534 ( 5.594 0.000 0.586) 5.624 0.718 ( 2.170 0.000 -8.189) 8.472 0.731 ( -5.184 0.000 -0.050) 5.185 0.827 ( -2.616 0.000 -3.693) 4.526 0.905 ( 5.801 0.000 -7.005) 9.095 0.958 ( -1.848 0.000 3.351) 3.827 1.043 ( 0.006 0.000 -0.043) 0.043 1.112 ( -1.156 0.000 1.530) 1.917 1.143 ( 2.128 0.000 -3.122) 3.778 1.192 ( -2.012 0.000 -1.403) 2.453 1.226 ( -4.452 0.000 2.721) 5.218 1.276 ( -4.102 0.000 0.441) 4.126 1.314 ( 0.518 0.000 -2.562) 2.614 1.325 ( -4.393 0.000 -0.697) 4.448 1.354 ( 1.329 0.000 1.665) 2.130 1.412 ( -1.804 0.000 0.702) 1.936 1.420 ( 1.322 0.000 1.790) 2.225 1.531 ( 1.873 0.000 2.060) 2.784 1.555 ( 0.086 0.000 3.304) 3.305 1.574 ( 0.721 0.000 -1.445) 1.615 1.626 ( 5.528 0.000 -0.748) 5.578 1.672 ( -0.513 0.000 1.910) 1.978 1.732 ( 0.957 0.000 -3.108) 3.252 1.758 ( -1.353 0.000 1.376) 1.930 1.814 ( -0.063 0.000 -2.354) 2.354 1.825 ( 0.915 0.000 0.863) 1.258 1.852 ( 0.526 0.000 -0.804) 0.961 1.914 ( -5.137 0.000 1.677) 5.404 1.972 ( -3.204 0.000 0.445) 3.235 1.999 ( -4.064 0.000 1.432) 4.309 2.100 ( -2.052 0.000 0.341) 2.081 2.134 ( 2.525 0.000 -1.077) 2.745 2.174 ( 1.973 0.000 -1.387) 2.411 2.196 ( 2.379 0.000 0.938) 2.558 2.244 ( -1.024 0.000 1.195) 1.574 2.292 ( 3.711 0.000 -4.933) 6.173 2.323 ( -0.286 0.000 4.456) 4.465 2.359 ( -1.366 0.000 -1.973) 2.400 2.377 ( -1.354 0.000 0.007) 1.354 2.424 ( -2.896 0.000 1.962) 3.498 2.522 ( 0.309 0.000 3.659) 3.672 2.726 ( 2.331 0.000 -0.578) 2.402 2.801 ( 8.929 0.000 -6.409) 10.991 3.499 ( -1.247 0.000 0.023) 1.247 3.534 ( 0.912 0.000 0.689) 1.143 4.362 ( -2.002 0.000 -0.790) 2.152 4.468 ( 1.769 0.000 -1.490) 2.313 5.511 ( -0.840 0.000 1.267) 1.520 5.587 ( 1.416 0.000 -1.034) 1.754 5.771 ( 1.275 0.000 2.147) 2.497 5.816 ( -0.569 0.000 -3.018) 3.071 5.861 ( -1.830 0.000 2.676) 3.242 6.020 ( 2.741 0.000 0.016) 2.741 6.100 ( -0.537 0.000 2.902) 2.952 6.189 ( 0.817 0.000 -2.472) 2.604 8.459 ( 0.095 0.000 0.112) 0.147 8.463 ( 0.120 0.000 -0.080) 0.144 ======================= Grid point 65 (23/72) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 6.490 0.000 -4.707) 8.017 0.586 ( 5.636 0.000 -2.034) 5.992 0.605 ( 1.132 0.000 5.079) 5.204 0.622 ( 2.881 0.000 7.862) 8.374 0.685 ( 3.538 0.000 -4.933) 6.070 0.754 ( 1.604 0.000 7.733) 7.898 0.786 ( 1.687 0.000 1.092) 2.009 0.923 ( 5.779 0.000 -7.213) 9.243 0.949 ( -1.959 0.000 1.286) 2.344 1.000 ( -3.198 0.000 -1.196) 3.414 1.099 ( -1.449 0.000 -2.353) 2.764 1.166 ( 0.588 0.000 -0.256) 0.641 1.191 ( 0.073 0.000 4.281) 4.281 1.201 ( -2.210 0.000 -1.649) 2.757 1.212 ( -1.096 0.000 2.495) 2.725 1.260 ( -1.649 0.000 0.444) 1.708 1.304 ( 0.837 0.000 -1.315) 1.559 1.370 ( -1.234 0.000 0.326) 1.276 1.427 ( 2.213 0.000 0.102) 2.216 1.480 ( 2.993 0.000 2.028) 3.615 1.509 ( -1.278 0.000 -0.611) 1.417 1.572 ( -1.666 0.000 3.322) 3.716 1.606 ( 2.054 0.000 -1.916) 2.809 1.669 ( -2.238 0.000 1.010) 2.455 1.683 ( -1.521 0.000 1.714) 2.291 1.703 ( -1.153 0.000 -0.752) 1.376 1.737 ( 1.063 0.000 -2.021) 2.283 1.803 ( 1.298 0.000 -0.647) 1.450 1.841 ( -0.572 0.000 -0.202) 0.607 1.854 ( -1.794 0.000 0.714) 1.930 1.908 ( 2.414 0.000 0.715) 2.517 1.944 ( -0.687 0.000 2.182) 2.288 1.964 ( 0.578 0.000 -1.240) 1.368 2.041 ( -4.898 0.000 -0.278) 4.906 2.118 ( -4.100 0.000 -2.855) 4.996 2.132 ( -0.233 0.000 -1.346) 1.366 2.240 ( 2.269 0.000 -0.559) 2.336 2.261 ( 1.437 0.000 -0.093) 1.440 2.299 ( -2.296 0.000 0.964) 2.490 2.309 ( 1.435 0.000 -1.828) 2.324 2.366 ( 2.128 0.000 -0.010) 2.128 2.389 ( 0.800 0.000 1.936) 2.095 2.419 ( -0.509 0.000 0.600) 0.787 2.571 ( 0.762 0.000 3.163) 3.253 2.773 ( 1.390 0.000 2.487) 2.850 2.843 ( 4.443 0.000 -5.007) 6.695 3.483 ( -0.727 0.000 0.127) 0.739 3.543 ( -0.107 0.000 -0.245) 0.267 4.319 ( -1.651 0.000 -1.122) 1.996 4.470 ( 0.355 0.000 -0.917) 0.983 5.515 ( -0.292 0.000 1.213) 1.248 5.607 ( 2.166 0.000 -0.932) 2.358 5.782 ( -0.012 0.000 -2.114) 2.114 5.814 ( 1.138 0.000 1.698) 2.044 5.873 ( -0.433 0.000 1.982) 2.029 6.027 ( -1.677 0.000 0.287) 1.702 6.144 ( 1.606 0.000 2.292) 2.799 6.176 ( 0.884 0.000 -2.225) 2.394 8.463 ( 0.156 0.000 0.108) 0.190 8.464 ( 0.142 0.000 -0.083) 0.165 ======================= Grid point 66 (24/72) ======================= q-point: ( 0.38 0.00 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.560 0.000 -4.948) 4.980 0.554 ( -2.231 0.000 -2.221) 3.148 0.663 ( 1.647 0.000 2.076) 2.650 0.719 ( 2.543 0.000 0.979) 2.725 0.771 ( 3.509 0.000 5.476) 6.504 0.822 ( -0.652 0.000 -1.903) 2.012 0.888 ( 5.117 0.000 0.046) 5.117 0.916 ( 1.125 0.000 4.174) 4.323 0.941 ( -0.325 0.000 -1.570) 1.603 1.010 ( 3.121 0.000 2.423) 3.951 1.042 ( -1.688 0.000 -2.652) 3.144 1.122 ( -3.391 0.000 -5.824) 6.739 1.142 ( -1.247 0.000 0.913) 1.546 1.187 ( -4.007 0.000 3.790) 5.515 1.219 ( -0.902 0.000 0.886) 1.264 1.320 ( 1.511 0.000 -0.973) 1.797 1.355 ( 4.726 0.000 0.712) 4.779 1.365 ( 3.546 0.000 2.745) 4.484 1.440 ( 1.181 0.000 -2.403) 2.677 1.513 ( 4.197 0.000 -1.650) 4.509 1.536 ( -0.601 0.000 -0.544) 0.811 1.588 ( -3.615 0.000 3.532) 5.054 1.595 ( 2.346 0.000 -2.353) 3.323 1.617 ( -5.588 0.000 0.988) 5.674 1.649 ( -1.442 0.000 1.215) 1.886 1.671 ( -1.029 0.000 -0.219) 1.052 1.740 ( -0.113 0.000 -0.988) 0.994 1.798 ( -2.724 0.000 -0.426) 2.757 1.828 ( -1.427 0.000 0.242) 1.448 1.833 ( -0.337 0.000 0.889) 0.951 1.925 ( -3.627 0.000 -3.308) 4.909 1.956 ( 2.859 0.000 -1.658) 3.306 1.981 ( -0.500 0.000 2.822) 2.866 1.990 ( 3.779 0.000 -1.796) 4.184 2.062 ( -0.400 0.000 -0.109) 0.415 2.129 ( 0.800 0.000 0.406) 0.897 2.234 ( -1.808 0.000 -1.554) 2.384 2.255 ( -0.497 0.000 0.980) 1.098 2.289 ( 0.689 0.000 -0.473) 0.836 2.330 ( 0.675 0.000 0.995) 1.202 2.399 ( -1.663 0.000 1.424) 2.189 2.422 ( 0.389 0.000 0.704) 0.804 2.434 ( 3.574 0.000 1.700) 3.958 2.603 ( -0.319 0.000 1.685) 1.715 2.803 ( -1.551 0.000 2.866) 3.258 2.859 ( 3.195 0.000 -3.262) 4.566 3.476 ( -0.365 0.000 0.136) 0.390 3.530 ( -0.326 0.000 -1.046) 1.096 4.295 ( -0.340 0.000 0.115) 0.359 4.461 ( -0.045 0.000 -1.367) 1.367 5.526 ( -0.137 0.000 1.477) 1.483 5.632 ( 1.853 0.000 -1.045) 2.128 5.772 ( 0.722 0.000 -0.924) 1.173 5.838 ( 0.047 0.000 0.575) 0.577 5.882 ( -0.728 0.000 1.701) 1.851 5.997 ( -1.770 0.000 0.375) 1.810 6.175 ( 0.059 0.000 0.571) 0.574 6.175 ( 1.408 0.000 -1.365) 1.961 8.466 ( 0.071 0.000 0.048) 0.086 8.466 ( 0.116 0.000 -0.077) 0.139 ======================= Grid point 67 (25/72) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.043 0.000 -1.721) 1.721 0.520 ( -0.582 0.000 -0.222) 0.623 0.682 ( -0.558 0.000 -0.066) 0.562 0.711 ( -5.483 0.000 -4.251) 6.938 0.807 ( 3.483 0.000 5.870) 6.825 0.858 ( -0.526 0.000 3.592) 3.630 0.903 ( 3.924 0.000 -3.255) 5.099 0.952 ( -5.759 0.000 -4.960) 7.601 0.983 ( -2.933 0.000 -0.981) 3.093 1.010 ( 4.270 0.000 0.645) 4.319 1.020 ( 1.729 0.000 1.828) 2.516 1.056 ( 2.167 0.000 3.685) 4.275 1.159 ( -0.323 0.000 -4.144) 4.156 1.165 ( -3.323 0.000 3.292) 4.677 1.237 ( 1.823 0.000 3.366) 3.828 1.285 ( -1.720 0.000 -2.205) 2.796 1.402 ( 1.001 0.000 -3.499) 3.639 1.415 ( 1.955 0.000 -0.504) 2.019 1.456 ( -7.946 0.000 1.918) 8.175 1.497 ( -0.962 0.000 -1.112) 1.470 1.535 ( 4.327 0.000 1.373) 4.540 1.564 ( -2.575 0.000 1.121) 2.808 1.582 ( 2.892 0.000 -1.538) 3.276 1.614 ( 2.418 0.000 -0.300) 2.436 1.626 ( -1.741 0.000 -0.631) 1.852 1.669 ( -1.381 0.000 -0.660) 1.530 1.737 ( 1.234 0.000 0.410) 1.301 1.767 ( 0.438 0.000 -0.822) 0.931 1.791 ( -1.390 0.000 0.024) 1.390 1.809 ( -0.350 0.000 -0.816) 0.888 1.918 ( 1.591 0.000 0.323) 1.624 1.948 ( -0.822 0.000 -1.801) 1.980 1.961 ( -3.284 0.000 0.475) 3.318 2.042 ( 3.474 0.000 -1.405) 3.747 2.081 ( 0.269 0.000 1.556) 1.579 2.146 ( 1.384 0.000 -0.909) 1.656 2.231 ( 2.715 0.000 0.535) 2.768 2.255 ( -2.682 0.000 2.216) 3.479 2.304 ( 1.508 0.000 0.426) 1.568 2.338 ( -0.625 0.000 1.310) 1.451 2.378 ( -1.569 0.000 0.754) 1.741 2.429 ( -0.338 0.000 -0.379) 0.508 2.505 ( 1.435 0.000 3.265) 3.566 2.590 ( -2.132 0.000 -0.386) 2.167 2.786 ( -3.073 0.000 1.661) 3.494 2.890 ( 3.713 0.000 -1.419) 3.975 3.473 ( -0.222 0.000 0.172) 0.280 3.517 ( 0.305 0.000 -1.364) 1.398 4.312 ( 0.913 0.000 1.840) 2.054 4.438 ( -0.212 0.000 -2.537) 2.546 5.540 ( -0.527 0.000 1.946) 2.017 5.637 ( 0.363 0.000 -1.532) 1.574 5.786 ( 1.368 0.000 0.238) 1.389 5.824 ( -1.183 0.000 -1.119) 1.628 5.892 ( -0.715 0.000 2.473) 2.575 5.987 ( 0.197 0.000 0.112) 0.226 6.160 ( -1.613 0.000 -0.565) 1.709 6.190 ( 1.572 0.000 -0.627) 1.692 8.466 ( -0.076 0.000 -0.016) 0.077 8.466 ( 0.051 0.000 -0.052) 0.073 ======================= Grid point 68 (26/72) ======================= q-point: (-0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( -4.071 0.000 -2.653) 4.859 0.514 ( 3.252 0.000 1.692) 3.666 0.562 ( -8.502 0.000 -1.422) 8.620 0.689 ( 1.098 0.000 1.259) 1.670 0.777 ( -5.435 0.000 -0.134) 5.436 0.882 ( -7.834 0.000 0.574) 7.855 0.934 ( 2.191 0.000 0.846) 2.349 0.940 ( 4.071 0.000 6.211) 7.426 0.961 ( 3.702 0.000 -1.207) 3.894 1.020 ( 1.036 0.000 -3.124) 3.291 1.051 ( -4.349 0.000 -4.359) 6.158 1.072 ( 0.127 0.000 1.899) 1.903 1.165 ( 2.567 0.000 0.311) 2.586 1.166 ( 2.707 0.000 3.429) 4.368 1.234 ( -1.234 0.000 -0.526) 1.341 1.298 ( 2.024 0.000 0.985) 2.251 1.357 ( -3.511 0.000 0.222) 3.518 1.395 ( -1.684 0.000 -2.136) 2.720 1.404 ( 0.825 0.000 -0.162) 0.841 1.468 ( -4.306 0.000 1.251) 4.484 1.482 ( -4.082 0.000 -0.951) 4.191 1.579 ( 0.752 0.000 1.391) 1.581 1.616 ( 1.029 0.000 0.176) 1.044 1.627 ( -0.090 0.000 -0.258) 0.274 1.662 ( 2.708 0.000 -0.468) 2.748 1.674 ( 1.815 0.000 0.577) 1.905 1.746 ( 1.606 0.000 -0.609) 1.718 1.775 ( 0.681 0.000 -2.167) 2.271 1.807 ( 2.821 0.000 0.474) 2.860 1.822 ( 1.817 0.000 0.294) 1.841 1.894 ( -3.975 0.000 -0.834) 4.062 1.927 ( 1.073 0.000 -0.032) 1.073 1.927 ( -1.795 0.000 0.230) 1.810 2.068 ( 2.018 0.000 -2.080) 2.898 2.115 ( 2.683 0.000 0.772) 2.792 2.165 ( -0.133 0.000 1.993) 1.997 2.195 ( -2.335 0.000 -3.702) 4.376 2.277 ( 0.623 0.000 0.049) 0.624 2.340 ( -0.706 0.000 3.830) 3.895 2.355 ( 0.055 0.000 1.896) 1.897 2.374 ( 0.176 0.000 0.244) 0.301 2.394 ( -1.301 0.000 -2.025) 2.407 2.530 ( -3.263 0.000 -1.883) 3.767 2.550 ( -1.090 0.000 4.739) 4.863 2.752 ( -2.130 0.000 0.573) 2.206 2.950 ( 4.490 0.000 -0.256) 4.497 3.476 ( 0.221 0.000 0.531) 0.575 3.509 ( 0.472 0.000 -1.514) 1.586 4.355 ( 1.117 0.000 2.507) 2.744 4.403 ( 0.118 0.000 -3.891) 3.893 5.547 ( -1.336 0.000 2.177) 2.555 5.617 ( -0.485 0.000 -1.710) 1.778 5.784 ( -1.662 0.000 -1.575) 2.289 5.821 ( 1.909 0.000 1.047) 2.178 5.912 ( -0.517 0.000 3.606) 3.643 5.995 ( 1.280 0.000 -1.622) 2.067 6.118 ( -2.769 0.000 0.063) 2.770 6.210 ( 1.442 0.000 -0.495) 1.525 8.463 ( -0.178 0.000 -0.014) 0.179 8.466 ( -0.029 0.000 -0.017) 0.034 ======================= Grid point 69 (27/72) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( -8.527 0.000 -2.963) 9.027 0.398 ( -10.487 0.000 1.747) 10.632 0.553 ( -1.632 0.000 -0.574) 1.730 0.621 ( -14.336 0.000 3.261) 14.702 0.795 ( 3.856 0.000 4.259) 5.746 0.831 ( 2.263 0.000 0.941) 2.450 0.954 ( -1.885 0.000 -2.362) 3.021 0.961 ( 0.332 0.000 -3.649) 3.664 0.990 ( 1.051 0.000 -1.956) 2.220 0.996 ( 3.522 0.000 -0.965) 3.652 1.047 ( -1.321 0.000 4.514) 4.703 1.095 ( 2.547 0.000 2.734) 3.736 1.209 ( 1.268 0.000 -0.812) 1.506 1.217 ( 0.504 0.000 1.785) 1.855 1.264 ( 4.262 0.000 -2.213) 4.803 1.309 ( -0.319 0.000 -1.682) 1.712 1.342 ( -0.937 0.000 1.808) 2.036 1.365 ( -0.695 0.000 0.425) 0.814 1.399 ( -1.031 0.000 2.807) 2.990 1.407 ( -2.727 0.000 0.156) 2.731 1.447 ( 2.042 0.000 -0.678) 2.152 1.612 ( -1.773 0.000 -2.400) 2.984 1.615 ( -2.254 0.000 3.215) 3.927 1.627 ( 0.528 0.000 0.313) 0.614 1.678 ( -2.782 0.000 2.320) 3.622 1.686 ( 3.017 0.000 2.721) 4.062 1.759 ( 1.284 0.000 -2.709) 2.998 1.799 ( 2.367 0.000 -0.913) 2.537 1.815 ( -3.454 0.000 -0.710) 3.526 1.865 ( 1.136 0.000 0.050) 1.137 1.871 ( 3.401 0.000 2.225) 4.064 1.888 ( 0.965 0.000 -0.076) 0.968 1.992 ( 5.668 0.000 -1.277) 5.810 2.027 ( -5.024 0.000 -0.951) 5.114 2.136 ( 0.806 0.000 -3.524) 3.615 2.153 ( 0.731 0.000 -1.441) 1.616 2.200 ( 1.420 0.000 1.712) 2.225 2.255 ( -1.933 0.000 -1.021) 2.186 2.315 ( -1.338 0.000 -1.163) 1.773 2.338 ( -3.577 0.000 1.922) 4.061 2.382 ( 0.060 0.000 0.737) 0.740 2.412 ( 0.885 0.000 1.283) 1.559 2.459 ( -2.208 0.000 -1.981) 2.966 2.567 ( -3.729 0.000 5.714) 6.823 2.732 ( -0.259 0.000 -0.757) 0.800 3.018 ( 4.452 0.000 -2.461) 5.087 3.493 ( 0.740 0.000 1.008) 1.251 3.498 ( 0.091 0.000 -1.210) 1.213 4.358 ( 0.103 0.000 -5.003) 5.004 4.393 ( 0.320 0.000 2.062) 2.087 5.540 ( -2.050 0.000 1.761) 2.703 5.592 ( -0.186 0.000 -1.521) 1.532 5.743 ( -1.486 0.000 -0.831) 1.702 5.865 ( 2.040 0.000 0.852) 2.211 5.962 ( 0.866 0.000 5.949) 6.011 5.980 ( 0.162 0.000 -3.563) 3.567 6.085 ( -2.120 0.000 1.709) 2.723 6.223 ( 1.039 0.000 -1.379) 1.727 8.460 ( -0.192 0.000 0.037) 0.196 8.465 ( -0.082 0.000 0.004) 0.082 ======================= Grid point 70 (28/72) ======================= q-point: (-0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.201 ( -7.633 0.000 6.302) 9.898 0.270 ( -10.398 0.000 7.708) 12.944 0.394 ( -17.450 0.000 8.030) 19.209 0.490 ( -3.538 0.000 -0.919) 3.656 0.850 ( 0.513 0.000 -4.701) 4.729 0.867 ( 2.496 0.000 -1.681) 3.009 0.928 ( 0.520 0.000 -6.021) 6.044 0.944 ( 3.469 0.000 -3.997) 5.292 0.946 ( 0.092 0.000 -0.092) 0.130 1.031 ( -3.842 0.000 2.438) 4.550 1.128 ( 5.907 0.000 3.290) 6.762 1.153 ( -2.070 0.000 2.596) 3.320 1.199 ( 3.809 0.000 -3.148) 4.942 1.248 ( 1.888 0.000 0.607) 1.983 1.284 ( 1.812 0.000 -1.132) 2.136 1.285 ( 0.558 0.000 -0.463) 0.725 1.348 ( 0.122 0.000 -1.292) 1.298 1.358 ( -1.355 0.000 0.762) 1.555 1.379 ( -1.436 0.000 0.583) 1.550 1.421 ( -0.026 0.000 4.814) 4.814 1.547 ( 0.756 0.000 -2.870) 2.968 1.551 ( -7.887 0.000 1.037) 7.955 1.585 ( 6.204 0.000 2.483) 6.682 1.635 ( -1.298 0.000 0.422) 1.365 1.642 ( -1.359 0.000 0.645) 1.504 1.738 ( 0.128 0.000 -1.013) 1.021 1.770 ( 1.492 0.000 0.416) 1.549 1.775 ( -0.091 0.000 0.779) 0.785 1.808 ( -1.384 0.000 0.237) 1.404 1.870 ( 1.020 0.000 -0.420) 1.103 1.939 ( -2.445 0.000 1.757) 3.011 1.943 ( 3.704 0.000 -0.678) 3.765 1.985 ( 3.130 0.000 4.078) 5.141 2.057 ( 3.039 0.000 -1.026) 3.208 2.119 ( 0.315 0.000 -1.766) 1.794 2.130 ( 1.210 0.000 -0.047) 1.211 2.221 ( -1.674 0.000 0.296) 1.700 2.237 ( 0.983 0.000 0.507) 1.106 2.294 ( -1.988 0.000 -1.814) 2.691 2.311 ( 1.051 0.000 -1.038) 1.477 2.383 ( 0.044 0.000 2.998) 2.999 2.421 ( -0.459 0.000 -0.093) 0.468 2.432 ( 0.912 0.000 -0.303) 0.961 2.546 ( -5.736 0.000 4.968) 7.588 2.721 ( 0.680 0.000 -2.031) 2.142 2.941 ( -7.933 0.000 -16.029) 17.885 3.494 ( 0.322 0.000 -0.064) 0.328 3.514 ( 0.296 0.000 0.975) 1.019 4.315 ( 0.476 0.000 -0.034) 0.477 4.407 ( -0.708 0.000 1.169) 1.367 5.521 ( -1.910 0.000 1.218) 2.265 5.580 ( 0.489 0.000 -1.236) 1.329 5.724 ( -0.598 0.000 0.566) 0.823 5.891 ( 0.864 0.000 -1.783) 1.981 5.947 ( 0.382 0.000 -1.553) 1.599 6.071 ( 3.794 0.000 3.268) 5.007 6.080 ( -1.049 0.000 1.949) 2.214 6.189 ( -2.662 0.000 -4.380) 5.126 8.458 ( -0.136 0.000 0.081) 0.158 8.464 ( -0.081 0.000 -0.042) 0.091 ======================= Grid point 71 (29/72) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( -2.575 4.454 3.916) 6.466 0.279 ( 2.111 8.687 3.841) 9.730 0.497 ( 0.582 2.942 -1.070) 3.184 0.575 ( -2.748 12.741 9.231) 15.972 0.727 ( 2.428 -2.914 -8.591) 9.391 0.852 ( -0.540 -0.910 -3.768) 3.913 0.898 ( 1.432 1.334 -2.620) 3.270 0.932 ( -2.475 1.230 -4.981) 5.697 0.961 ( -0.799 0.069 1.625) 1.812 1.022 ( -0.588 -0.565 -0.757) 1.113 1.104 ( -2.447 -3.681 3.354) 5.549 1.145 ( -0.898 -1.449 -1.682) 2.395 1.182 ( 0.892 -3.664 0.351) 3.787 1.230 ( 2.020 -0.993 -0.186) 2.259 1.266 ( 0.810 -2.370 -0.934) 2.673 1.298 ( -1.199 -2.098 0.528) 2.473 1.352 ( 0.895 0.183 -0.746) 1.180 1.387 ( -1.018 3.409 0.069) 3.559 1.430 ( -0.212 1.766 0.398) 1.823 1.436 ( 0.010 1.220 -1.147) 1.675 1.516 ( -0.654 2.668 3.136) 4.169 1.542 ( 1.115 -0.033 0.404) 1.187 1.621 ( -0.437 1.478 0.701) 1.693 1.630 ( 0.191 2.314 -1.330) 2.676 1.684 ( -1.450 3.258 -2.014) 4.095 1.732 ( -1.203 0.245 -0.670) 1.399 1.763 ( -0.148 0.135 -0.136) 0.242 1.801 ( 1.871 -0.271 0.582) 1.978 1.836 ( 0.257 -0.090 -0.155) 0.314 1.863 ( 1.174 0.212 -1.673) 2.055 1.917 ( 0.136 -3.196 2.451) 4.030 1.959 ( -1.306 -2.998 1.016) 3.424 2.013 ( 2.308 -2.474 1.284) 3.619 2.078 ( -0.015 -1.642 0.154) 1.649 2.109 ( -0.282 0.306 1.513) 1.570 2.154 ( 0.627 0.653 1.021) 1.364 2.170 ( -3.751 1.105 -0.473) 3.939 2.242 ( 1.940 1.313 2.718) 3.588 2.302 ( -1.216 2.247 1.447) 2.936 2.317 ( 1.659 1.848 -4.009) 4.716 2.359 ( -0.469 -1.950 -0.212) 2.017 2.435 ( 0.778 -0.548 -0.646) 1.150 2.452 ( -4.807 -1.486 2.598) 5.663 2.536 ( -0.954 0.548 -0.565) 1.237 2.646 ( 1.026 -1.696 -1.899) 2.745 2.696 ( 2.905 -1.978 -1.949) 4.019 3.509 ( 0.711 0.128 0.630) 0.958 3.514 ( -0.610 -0.217 0.506) 0.822 4.367 ( 1.394 0.082 1.975) 2.419 4.462 ( 1.312 0.762 -2.840) 3.221 5.527 ( -0.966 1.403 1.188) 2.077 5.590 ( 0.722 0.835 -0.974) 1.472 5.742 ( 0.184 0.679 1.464) 1.624 5.849 ( -0.312 -0.952 -2.820) 2.992 5.871 ( -5.169 -2.708 2.777) 6.463 5.948 ( 2.643 -1.947 -0.514) 3.323 6.129 ( -0.041 2.536 1.313) 2.856 6.224 ( -0.308 1.537 -2.432) 2.894 8.459 ( 0.011 0.107 0.120) 0.161 8.463 ( 0.018 0.059 -0.045) 0.076 ======================= Grid point 72 (30/72) ======================= q-point: ( 0.12 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 5.690 -0.038 6.671) 8.768 0.437 ( 10.162 4.153 1.816) 11.127 0.526 ( 5.064 0.231 -1.702) 5.347 0.631 ( 2.381 4.928 -0.055) 5.473 0.718 ( 1.720 3.126 0.814) 3.659 0.770 ( -4.317 2.737 -1.659) 5.374 0.843 ( -1.810 1.412 -2.917) 3.712 0.912 ( 2.202 -0.581 -2.013) 3.039 0.941 ( -2.546 -0.457 0.190) 2.594 1.006 ( -1.417 -2.926 1.059) 3.420 1.093 ( -0.359 -4.652 -1.550) 4.917 1.134 ( -0.874 1.036 0.526) 1.454 1.167 ( -0.768 -2.047 2.189) 3.094 1.244 ( 0.262 3.285 -2.031) 3.871 1.272 ( 0.223 -0.792 0.442) 0.934 1.308 ( -1.003 -0.540 0.990) 1.510 1.343 ( 0.438 -0.232 -0.486) 0.694 1.362 ( -1.045 0.312 -1.313) 1.707 1.387 ( -1.312 1.511 0.583) 2.085 1.465 ( -2.165 0.530 2.039) 3.021 1.511 ( 0.875 1.608 0.132) 1.835 1.575 ( -0.366 0.317 1.804) 1.868 1.606 ( 0.067 2.771 -1.316) 3.068 1.660 ( 1.934 1.324 -0.064) 2.345 1.669 ( 0.597 0.650 1.560) 1.792 1.711 ( 0.284 -1.364 -2.936) 3.250 1.761 ( -1.550 0.474 2.035) 2.601 1.815 ( -0.364 -0.877 -0.502) 1.074 1.836 ( 1.442 0.461 -0.041) 1.515 1.855 ( -0.568 -0.330 -1.664) 1.789 1.890 ( -1.853 -0.979 0.889) 2.276 1.938 ( -2.898 -1.041 0.799) 3.181 2.021 ( -1.563 0.367 0.234) 1.623 2.061 ( -1.749 -3.231 0.065) 3.675 2.119 ( 0.368 -0.120 0.265) 0.469 2.180 ( 2.659 1.336 -0.398) 3.003 2.209 ( 2.200 -0.274 1.407) 2.626 2.264 ( -2.607 2.270 -0.583) 3.506 2.312 ( 2.316 0.744 -2.498) 3.486 2.315 ( 0.620 -0.445 2.472) 2.588 2.350 ( 0.780 -0.845 -0.496) 1.252 2.390 ( -2.749 0.691 -0.865) 2.964 2.439 ( -1.488 1.148 1.747) 2.566 2.519 ( 0.278 -0.073 2.466) 2.483 2.677 ( 3.315 -4.208 -1.223) 5.495 2.770 ( 6.913 -2.778 -4.052) 8.481 3.500 ( -1.136 0.044 0.158) 1.148 3.532 ( 0.732 -0.192 0.565) 0.944 4.375 ( -1.507 1.093 -0.326) 1.890 4.458 ( 1.217 -0.786 -1.272) 1.928 5.526 ( -0.719 1.365 1.162) 1.932 5.595 ( 1.271 0.688 -0.906) 1.705 5.769 ( 0.738 -0.110 1.814) 1.962 5.814 ( -0.399 -0.262 -2.310) 2.359 5.850 ( -0.772 -0.678 1.859) 2.124 6.002 ( 4.113 -2.316 -0.249) 4.726 6.120 ( -2.703 2.314 1.309) 3.792 6.203 ( 0.378 0.834 -1.271) 1.566 8.461 ( 0.090 0.145 0.095) 0.195 8.464 ( 0.101 0.055 -0.060) 0.129 ======================= Grid point 73 (31/72) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 4.251 -2.994 4.920) 7.159 0.555 ( 6.690 1.762 -3.329) 7.678 0.638 ( 4.338 2.740 1.013) 5.230 0.658 ( 4.798 0.697 -5.891) 7.630 0.725 ( -1.804 0.956 5.467) 5.836 0.787 ( 2.342 3.243 4.811) 6.257 0.816 ( 0.554 2.931 1.005) 3.147 0.907 ( 1.331 -0.678 -5.138) 5.351 0.909 ( -1.452 -2.055 1.039) 2.722 0.988 ( -2.102 -1.636 1.325) 2.975 1.069 ( -0.371 -2.014 -1.760) 2.700 1.122 ( -0.105 -3.153 0.863) 3.270 1.215 ( 2.066 1.494 -1.122) 2.785 1.222 ( -3.857 1.746 0.761) 4.302 1.250 ( 0.709 2.386 -0.880) 2.640 1.283 ( -3.420 2.533 3.754) 5.675 1.325 ( 0.551 0.637 -0.611) 1.040 1.370 ( 0.588 -1.139 -0.683) 1.452 1.387 ( 1.181 -1.273 -1.289) 2.163 1.479 ( 0.439 0.110 3.710) 3.738 1.503 ( -1.246 -1.119 -0.729) 1.827 1.576 ( -0.436 -0.074 1.654) 1.712 1.603 ( 0.573 0.154 -2.004) 2.090 1.661 ( -1.184 -0.393 0.954) 1.570 1.686 ( 0.107 -0.317 -0.495) 0.597 1.696 ( -1.262 0.646 0.392) 1.470 1.757 ( 0.265 1.455 -0.616) 1.602 1.813 ( 0.492 -0.249 -0.477) 0.729 1.822 ( -1.460 -1.215 0.780) 2.053 1.842 ( -1.299 -0.084 -0.834) 1.546 1.903 ( 1.431 -0.207 -0.880) 1.693 1.930 ( 1.356 -0.784 1.326) 2.051 1.994 ( 0.578 0.795 -1.708) 1.971 2.024 ( -2.461 -0.485 0.983) 2.694 2.123 ( 0.375 -0.228 -0.927) 1.026 2.160 ( -3.858 3.553 -1.810) 5.548 2.218 ( 0.983 -2.424 -0.640) 2.693 2.255 ( 0.637 0.782 0.558) 1.153 2.314 ( -4.300 -0.127 -0.618) 4.346 2.325 ( 0.178 0.590 0.995) 1.171 2.361 ( 3.399 0.116 0.372) 3.421 2.383 ( 1.080 -0.360 0.980) 1.502 2.442 ( 0.145 1.969 0.184) 1.983 2.568 ( 1.897 -0.205 2.117) 2.850 2.735 ( 1.958 -3.623 2.657) 4.901 2.811 ( 3.875 -2.944 -4.319) 6.506 3.485 ( -0.734 0.203 0.165) 0.779 3.538 ( -0.145 -0.451 -0.288) 0.554 4.336 ( -1.575 1.526 -1.149) 2.476 4.463 ( 0.318 -0.704 -0.524) 0.934 5.530 ( -0.239 1.423 1.173) 1.859 5.614 ( 1.985 0.566 -0.767) 2.202 5.780 ( -0.024 -0.190 -1.103) 1.120 5.809 ( 0.709 -0.450 1.067) 1.358 5.865 ( 0.098 -0.370 1.255) 1.312 6.059 ( 0.922 1.486 0.180) 1.758 6.085 ( -0.267 -2.657 -0.271) 2.684 6.202 ( -0.056 0.812 0.086) 0.818 8.464 ( 0.135 0.111 0.080) 0.192 8.465 ( 0.130 0.046 -0.078) 0.159 ======================= Grid point 74 (32/72) ======================= q-point: ( 0.38 0.17 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 0.929 3.344 -4.975) 6.066 0.577 ( 0.024 0.733 -0.772) 1.064 0.657 ( -0.407 1.034 3.779) 3.939 0.709 ( 4.149 -0.506 -2.459) 4.849 0.789 ( 2.089 -0.551 3.902) 4.460 0.822 ( -1.532 0.348 -3.581) 3.911 0.870 ( 0.938 -2.259 3.054) 3.912 0.901 ( 0.520 -1.978 3.045) 3.668 0.928 ( 3.916 2.188 0.535) 4.518 0.999 ( 1.270 -1.242 2.985) 3.473 1.045 ( -0.703 -0.602 -1.043) 1.395 1.128 ( -1.308 -0.915 -1.235) 2.019 1.148 ( -2.054 -1.055 -1.433) 2.718 1.154 ( -3.953 2.172 -2.858) 5.339 1.241 ( -2.073 0.531 1.663) 2.710 1.328 ( -1.741 -0.818 0.021) 1.924 1.348 ( 2.249 -0.045 3.028) 3.772 1.382 ( 4.837 2.122 -0.693) 5.327 1.416 ( 2.933 -3.230 -1.076) 4.494 1.479 ( -1.611 -2.225 0.108) 2.749 1.519 ( 2.764 -0.417 -0.680) 2.876 1.575 ( -2.009 -0.436 -0.962) 2.270 1.607 ( 0.042 0.835 0.376) 0.917 1.634 ( -1.899 -0.089 0.245) 1.917 1.666 ( -0.633 1.678 0.776) 1.954 1.690 ( -0.172 1.431 0.917) 1.708 1.739 ( -1.737 0.814 -0.602) 2.010 1.786 ( -2.071 -0.940 -1.868) 2.944 1.809 ( 0.329 -1.286 -0.528) 1.429 1.851 ( 0.618 1.328 1.970) 2.455 1.872 ( -0.421 -2.396 -2.633) 3.585 1.975 ( -1.110 -0.360 1.173) 1.655 2.010 ( 0.428 2.123 0.952) 2.366 2.029 ( 4.753 2.856 -2.246) 5.982 2.093 ( -1.161 2.518 -0.523) 2.821 2.124 ( 0.092 0.482 0.083) 0.498 2.232 ( -1.381 -0.685 -1.087) 1.886 2.239 ( -1.507 -2.507 1.247) 3.179 2.261 ( 0.598 -0.096 -0.274) 0.664 2.334 ( -0.200 -0.135 0.464) 0.523 2.382 ( -2.575 -1.276 1.711) 3.344 2.429 ( 2.094 -0.199 1.239) 2.441 2.461 ( 2.310 2.442 0.432) 3.389 2.610 ( 0.724 0.600 1.099) 1.447 2.770 ( -1.904 -2.992 3.247) 4.808 2.827 ( 3.384 -3.009 -2.968) 5.415 3.478 ( -0.396 0.180 0.144) 0.458 3.526 ( -0.293 -0.416 -0.955) 1.082 4.312 ( -0.356 1.573 0.012) 1.612 4.456 ( -0.121 -0.573 -1.128) 1.271 5.541 ( -0.118 1.442 1.409) 2.019 5.638 ( 1.691 0.452 -0.862) 1.951 5.775 ( 0.557 0.243 -0.438) 0.749 5.824 ( -0.246 -1.214 0.556) 1.357 5.877 ( -0.132 -0.032 1.206) 1.214 6.028 ( -1.928 2.157 -0.395) 2.920 6.119 ( 2.425 -3.042 -0.459) 3.918 6.197 ( -0.608 0.266 0.023) 0.664 8.466 ( 0.105 0.043 -0.062) 0.129 8.466 ( 0.076 0.071 0.019) 0.105 ======================= Grid point 75 (33/72) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 0.137 2.835 -2.482) 3.771 0.564 ( -1.408 3.715 -0.442) 3.997 0.660 ( -3.125 0.241 -0.420) 3.162 0.736 ( 1.059 -1.128 -3.740) 4.047 0.780 ( 0.661 -1.560 3.627) 4.003 0.847 ( 1.518 -2.535 1.024) 3.127 0.874 ( -1.286 0.201 0.517) 1.401 0.956 ( -1.605 -2.069 1.387) 2.963 0.984 ( 0.384 -0.740 2.377) 2.519 1.021 ( -0.143 2.821 -3.026) 4.139 1.036 ( 0.171 0.004 2.811) 2.816 1.060 ( 2.014 1.789 -1.347) 3.012 1.123 ( 0.194 -1.808 -2.633) 3.200 1.141 ( -0.122 -2.250 2.239) 3.176 1.235 ( -0.918 -1.030 1.540) 2.067 1.291 ( -0.735 0.058 -1.685) 1.839 1.359 ( -0.246 -0.964 -2.291) 2.498 1.388 ( -3.219 -2.726 -2.565) 4.937 1.452 ( -0.533 -2.049 1.998) 2.911 1.495 ( -1.155 -0.108 1.782) 2.126 1.530 ( 4.016 -0.387 -1.176) 4.202 1.543 ( -0.594 -0.701 -0.135) 0.929 1.614 ( 3.459 0.617 0.604) 3.565 1.630 ( -2.228 1.534 -1.314) 3.007 1.640 ( -0.752 1.257 -0.554) 1.566 1.691 ( -1.391 2.129 -0.847) 2.681 1.735 ( 1.226 -0.014 1.677) 2.078 1.776 ( 1.558 0.646 0.032) 1.687 1.796 ( -0.628 0.326 -1.750) 1.888 1.820 ( -0.056 1.053 -1.231) 1.621 1.910 ( 0.640 0.520 2.347) 2.487 1.951 ( -2.236 0.144 0.422) 2.280 2.005 ( -1.013 3.144 -0.961) 3.440 2.055 ( 2.274 1.534 -1.569) 3.160 2.098 ( -0.661 1.224 1.147) 1.803 2.141 ( 2.274 0.043 -1.209) 2.576 2.221 ( 1.684 -0.717 0.481) 1.892 2.238 ( -1.191 -1.710 1.281) 2.446 2.289 ( 1.948 -1.398 0.744) 2.510 2.327 ( -2.560 -1.687 1.181) 3.285 2.349 ( -1.134 -1.104 0.871) 1.806 2.447 ( 0.303 0.124 -0.990) 1.043 2.512 ( 0.826 1.048 2.871) 3.166 2.606 ( -1.372 1.516 -0.696) 2.160 2.753 ( -3.314 -2.961 2.400) 5.051 2.862 ( 3.497 -2.643 -1.119) 4.524 3.474 ( -0.236 0.158 0.177) 0.334 3.514 ( 0.320 -0.245 -1.194) 1.261 4.326 ( 0.884 1.311 1.556) 2.218 4.435 ( -0.208 -0.346 -2.235) 2.271 5.554 ( -0.569 1.315 1.796) 2.297 5.644 ( 0.342 0.473 -1.327) 1.449 5.790 ( 1.130 0.349 0.555) 1.307 5.813 ( -1.035 -0.837 -0.416) 1.395 5.887 ( -0.489 -0.170 1.752) 1.827 6.004 ( 0.151 1.003 -1.310) 1.657 6.139 ( -0.314 -1.540 0.220) 1.587 6.188 ( 0.299 -0.357 -0.569) 0.735 8.466 ( -0.055 0.068 -0.023) 0.090 8.467 ( 0.042 0.046 -0.046) 0.078 ======================= Grid point 76 (34/72) ======================= q-point: (-0.38 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -5.084 1.147 -1.952) 5.566 0.555 ( 3.686 3.275 2.484) 5.521 0.576 ( -4.993 2.636 -2.021) 5.997 0.733 ( 2.265 0.787 -1.002) 2.598 0.757 ( -5.600 0.035 0.847) 5.664 0.878 ( -3.035 -0.891 1.151) 3.366 0.900 ( 1.472 -2.450 3.852) 4.796 0.920 ( -0.144 -0.864 0.844) 1.216 0.993 ( -4.564 -2.943 -1.229) 5.568 1.013 ( 0.946 -0.524 1.545) 1.886 1.033 ( 2.667 3.791 -3.246) 5.659 1.104 ( 2.555 -0.082 -0.089) 2.558 1.132 ( 1.379 -1.330 2.108) 2.848 1.161 ( 1.178 -0.099 -0.640) 1.344 1.223 ( 0.159 -0.833 -0.006) 0.848 1.291 ( -0.291 -0.576 0.703) 0.954 1.306 ( -0.414 -3.099 -1.451) 3.446 1.370 ( 2.133 -1.100 0.038) 2.400 1.425 ( -2.247 1.413 -0.629) 2.728 1.450 ( -4.711 -1.175 0.381) 4.871 1.531 ( -3.275 1.636 -0.018) 3.661 1.578 ( 1.650 -0.084 1.822) 2.459 1.609 ( -0.047 -0.230 -0.222) 0.323 1.649 ( 1.334 0.983 -0.112) 1.660 1.658 ( 2.800 0.017 -1.353) 3.110 1.685 ( 1.045 0.729 0.778) 1.494 1.756 ( 0.022 0.493 -1.426) 1.509 1.763 ( -0.100 -0.597 -0.926) 1.106 1.807 ( 2.929 0.225 -0.025) 2.938 1.839 ( 1.944 0.641 -1.125) 2.336 1.895 ( -3.435 2.366 0.738) 4.236 1.928 ( -0.113 0.696 1.032) 1.250 1.976 ( -3.113 2.843 -0.328) 4.229 2.082 ( 2.797 1.230 -0.887) 3.182 2.121 ( 2.413 0.463 -0.295) 2.474 2.161 ( -0.472 -0.095 1.385) 1.466 2.189 ( -1.694 -0.719 -2.628) 3.209 2.256 ( 0.386 -1.822 -0.158) 1.869 2.306 ( 0.343 -2.783 0.576) 2.863 2.344 ( 0.810 -0.573 2.895) 3.061 2.355 ( -0.484 -0.513 1.609) 1.757 2.425 ( -0.449 0.446 -2.105) 2.198 2.529 ( -2.908 0.103 1.693) 3.367 2.571 ( -1.366 2.011 0.694) 2.528 2.720 ( -2.714 -2.947 1.092) 4.153 2.916 ( 3.386 -3.254 -0.100) 4.698 3.477 ( 0.169 0.110 0.485) 0.526 3.509 ( 0.489 -0.063 -1.334) 1.423 4.364 ( 0.888 0.811 1.798) 2.163 4.406 ( 0.505 0.236 -3.005) 3.057 5.558 ( -1.346 1.105 1.979) 2.636 5.626 ( -0.395 0.734 -1.456) 1.678 5.784 ( -1.542 0.090 -0.885) 1.780 5.821 ( 1.524 0.068 0.993) 1.820 5.901 ( -0.804 -0.904 2.962) 3.199 5.996 ( 1.126 -0.472 -2.950) 3.193 6.118 ( -2.243 0.284 0.871) 2.423 6.199 ( 1.339 -0.963 -0.408) 1.699 8.464 ( -0.164 0.078 -0.034) 0.185 8.467 ( -0.028 0.049 -0.011) 0.058 ======================= Grid point 77 (35/72) ======================= q-point: (-0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( -6.189 4.073 0.010) 7.409 0.453 ( -7.598 4.947 -0.987) 9.121 0.602 ( -2.414 4.140 -0.685) 4.841 0.699 ( -8.941 6.057 2.803) 11.157 0.777 ( 4.439 -1.728 4.499) 6.553 0.845 ( 1.343 0.521 -0.445) 1.508 0.899 ( -0.652 -2.479 -2.370) 3.491 0.912 ( -0.795 -3.624 -2.159) 4.293 0.961 ( 1.695 -1.823 2.580) 3.585 1.043 ( 1.629 1.324 -1.309) 2.474 1.062 ( -1.421 1.330 3.215) 3.759 1.119 ( -0.430 -2.174 2.085) 3.043 1.150 ( 2.484 0.223 -2.281) 3.380 1.221 ( 4.353 -3.222 -3.555) 6.478 1.231 ( -0.257 -0.315 2.647) 2.678 1.287 ( 0.801 -1.093 -0.421) 1.419 1.339 ( 2.197 -0.281 0.475) 2.265 1.376 ( -2.537 -0.865 -0.063) 2.681 1.401 ( -0.704 0.224 2.406) 2.517 1.410 ( 0.204 2.410 1.517) 2.855 1.491 ( 0.559 2.903 -1.415) 3.278 1.591 ( -1.019 -1.102 0.680) 1.648 1.626 ( -1.770 -0.260 -0.855) 1.982 1.645 ( 0.165 1.104 1.212) 1.648 1.678 ( -0.199 0.336 0.356) 0.528 1.702 ( 1.744 0.663 2.650) 3.241 1.751 ( 1.164 -0.195 -3.276) 3.482 1.779 ( 1.817 -1.829 -0.036) 2.578 1.804 ( -1.973 -0.542 0.105) 2.049 1.869 ( 3.533 0.131 -1.066) 3.693 1.889 ( -1.567 2.426 0.113) 2.891 1.914 ( 1.068 1.206 -0.793) 1.795 1.976 ( 2.626 0.053 1.544) 3.047 2.045 ( -4.313 0.545 -1.516) 4.604 2.120 ( -1.419 -1.138 -1.205) 2.182 2.166 ( 1.773 1.705 -2.020) 3.183 2.189 ( 0.456 -1.075 -0.080) 1.170 2.262 ( 0.746 0.286 1.341) 1.561 2.322 ( -0.141 -0.800 0.779) 1.126 2.344 ( -1.592 0.470 0.840) 1.861 2.361 ( -0.036 -0.265 -0.720) 0.768 2.420 ( 0.162 -0.265 0.934) 0.985 2.472 ( -2.804 1.468 -1.428) 3.472 2.568 ( -3.476 0.302 4.634) 5.801 2.695 ( -0.499 -3.443 -0.773) 3.564 2.948 ( 0.432 -5.795 -1.838) 6.095 3.491 ( 0.618 -0.120 0.885) 1.086 3.500 ( 0.151 0.169 -1.067) 1.091 4.354 ( -0.634 0.420 -2.477) 2.591 4.422 ( 2.141 1.334 0.324) 2.543 5.551 ( -1.855 1.104 1.648) 2.716 5.605 ( -0.246 1.003 -1.322) 1.677 5.750 ( -1.423 0.769 -0.412) 1.669 5.855 ( 1.559 -0.809 0.392) 1.799 5.927 ( -1.404 -2.709 5.059) 5.908 5.968 ( -0.225 -1.438 -3.547) 3.834 6.099 ( -0.715 1.539 0.309) 1.725 6.219 ( 1.474 -0.422 -0.151) 1.540 8.461 ( -0.183 0.074 0.005) 0.197 8.466 ( -0.090 0.043 0.000) 0.099 ======================= Grid point 78 (36/72) ======================= q-point: (-0.12 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( -5.019 7.776 3.012) 9.733 0.318 ( -8.372 7.029 1.662) 11.057 0.530 ( -4.486 4.734 0.154) 6.523 0.582 ( -8.092 11.022 5.843) 14.870 0.797 ( 0.504 -3.648 -8.043) 8.846 0.859 ( 2.494 -1.520 -1.380) 3.231 0.899 ( 1.082 -0.977 -0.611) 1.581 0.936 ( 1.529 -0.080 1.573) 2.195 1.016 ( -0.300 3.370 -4.828) 5.895 1.042 ( -2.577 -0.605 1.704) 3.148 1.082 ( 6.333 -2.558 3.111) 7.506 1.114 ( -1.159 -3.305 0.603) 3.554 1.181 ( 1.459 -3.713 -1.342) 4.209 1.210 ( 0.184 -0.680 -0.822) 1.082 1.260 ( 0.725 0.113 0.030) 0.734 1.300 ( 1.076 -1.593 -0.167) 1.930 1.348 ( -0.701 -1.087 0.400) 1.354 1.379 ( 2.451 1.831 0.202) 3.066 1.407 ( -1.120 3.329 -0.094) 3.514 1.443 ( 1.629 1.846 1.981) 3.160 1.539 ( -5.426 -0.196 1.628) 5.669 1.541 ( 1.425 -0.690 -1.691) 2.316 1.589 ( 2.371 0.783 0.622) 2.573 1.655 ( -1.444 1.238 0.713) 2.031 1.695 ( 1.917 3.378 0.353) 3.900 1.737 ( 0.391 0.036 -1.343) 1.399 1.763 ( 1.302 -0.572 0.981) 1.728 1.776 ( 0.532 -0.385 -0.689) 0.952 1.826 ( 0.090 1.301 1.084) 1.696 1.837 ( -0.550 -1.968 0.801) 2.194 1.908 ( 1.010 -1.539 -0.207) 1.852 1.951 ( -0.317 -1.022 -1.136) 1.561 1.974 ( 2.332 -0.857 0.055) 2.486 2.050 ( 1.915 -0.368 0.616) 2.045 2.088 ( -0.155 -0.503 0.635) 0.825 2.157 ( -1.208 0.758 -0.222) 1.444 2.193 ( 1.479 0.292 0.649) 1.641 2.273 ( -4.030 0.067 0.981) 4.148 2.306 ( -0.854 0.721 1.349) 1.751 2.335 ( -0.006 1.842 -0.805) 2.010 2.366 ( -0.049 0.445 -1.359) 1.431 2.412 ( 1.480 -0.855 -1.205) 2.091 2.447 ( 0.321 0.880 1.182) 1.508 2.548 ( -4.217 0.163 3.531) 5.503 2.682 ( 0.708 -3.468 -2.114) 4.123 2.834 ( -9.389 -6.332 -6.353) 12.985 3.497 ( 0.326 0.253 -0.129) 0.432 3.510 ( 0.241 -0.352 0.936) 1.029 4.330 ( 0.407 1.451 -0.117) 1.511 4.456 ( 2.083 1.567 -1.070) 2.818 5.536 ( -1.662 1.407 1.212) 2.492 5.592 ( 0.313 0.987 -1.182) 1.571 5.734 ( -0.602 0.997 0.577) 1.300 5.873 ( 0.778 -1.483 -1.448) 2.214 5.928 ( -2.066 -2.988 0.179) 3.637 5.938 ( -2.753 -4.463 2.542) 5.827 6.105 ( 1.452 2.360 -0.036) 2.771 6.239 ( 1.285 0.926 -1.122) 1.941 8.459 ( -0.123 0.070 0.086) 0.166 8.464 ( -0.080 0.037 -0.026) 0.092 ======================= Grid point 79 (37/72) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( -1.977 5.711 -3.425) 6.946 0.467 ( 1.764 8.928 -0.327) 9.107 0.523 ( -0.777 -0.621 -3.550) 3.686 0.675 ( 1.447 0.029 -7.404) 7.544 0.789 ( -0.762 0.457 5.086) 5.163 0.832 ( -0.661 2.271 1.964) 3.074 0.894 ( -0.636 -1.593 -0.252) 1.733 0.940 ( -1.430 -0.236 -1.681) 2.219 0.950 ( -0.938 -1.063 0.022) 1.418 0.995 ( -2.968 -0.798 -2.672) 4.072 1.025 ( 0.733 -2.326 -2.655) 3.606 1.111 ( 1.460 -3.623 -0.547) 3.945 1.162 ( -0.982 2.106 2.063) 3.107 1.175 ( 0.637 -0.178 4.248) 4.300 1.284 ( 0.660 1.406 -1.956) 2.497 1.309 ( 1.304 1.530 -0.357) 2.042 1.354 ( 0.709 0.433 1.593) 1.796 1.398 ( -2.342 -0.875 1.389) 2.860 1.479 ( -0.118 3.134 -2.655) 4.109 1.502 ( 1.694 3.031 -1.248) 3.689 1.545 ( 1.127 0.995 1.915) 2.435 1.560 ( -0.455 1.483 1.499) 2.157 1.609 ( 1.226 -1.229 -0.895) 1.953 1.665 ( -1.596 -1.248 -0.911) 2.222 1.710 ( -0.049 -0.603 -2.113) 2.198 1.731 ( -1.233 -0.764 -0.273) 1.476 1.763 ( -0.221 -0.492 0.524) 0.752 1.792 ( 1.304 1.522 2.098) 2.901 1.833 ( -0.817 -0.543 -0.412) 1.064 1.856 ( 1.669 -0.072 1.410) 2.186 1.913 ( -0.268 -1.202 1.233) 1.743 1.928 ( -1.478 2.479 -0.804) 2.996 1.945 ( 2.713 -3.347 2.124) 4.803 2.038 ( -1.519 -2.221 1.593) 3.127 2.126 ( 0.813 1.271 0.869) 1.741 2.183 ( -1.144 -0.078 -0.706) 1.346 2.192 ( 1.499 2.740 0.259) 3.134 2.270 ( 0.895 1.482 1.940) 2.600 2.312 ( -0.184 -0.734 -1.041) 1.287 2.335 ( 0.169 -0.328 -1.651) 1.692 2.374 ( -1.516 2.167 -0.985) 2.822 2.423 ( 0.708 0.119 -0.386) 0.815 2.427 ( -3.434 -1.142 1.050) 3.769 2.524 ( 0.538 -2.291 -1.995) 3.085 2.608 ( -1.262 -1.207 -0.847) 1.940 2.645 ( 2.217 -2.529 -1.100) 3.538 3.508 ( -0.284 -0.115 0.574) 0.650 3.512 ( 0.423 -0.095 0.505) 0.666 4.387 ( 0.825 1.561 1.200) 2.134 4.452 ( 0.248 -1.284 -1.335) 1.869 5.563 ( -0.857 2.000 0.751) 2.301 5.605 ( 0.218 0.410 -0.602) 0.760 5.761 ( -0.161 1.200 0.804) 1.453 5.821 ( -1.086 -1.706 -0.434) 2.069 5.844 ( -0.652 -0.157 0.181) 0.695 5.902 ( 2.078 -2.423 -0.743) 3.277 6.177 ( 0.137 2.173 0.945) 2.374 6.233 ( -0.617 -0.406 -1.041) 1.276 8.461 ( 0.027 0.108 0.131) 0.172 8.464 ( 0.008 0.007 0.012) 0.017 ======================= Grid point 80 (38/72) ======================= q-point: ( 0.12 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 4.383 2.001 0.804) 4.885 0.477 ( 4.024 -1.518 -3.694) 5.669 0.561 ( 5.657 3.967 0.116) 6.911 0.650 ( 4.315 -0.043 -5.620) 7.085 0.801 ( -5.488 0.979 1.237) 5.710 0.826 ( 0.109 -0.484 2.607) 2.654 0.846 ( -2.589 1.663 0.173) 3.082 0.926 ( 0.115 2.064 1.524) 2.568 0.940 ( -1.036 0.772 -0.738) 1.488 0.959 ( -0.527 -1.605 1.528) 2.278 1.013 ( -0.048 -2.174 -0.502) 2.231 1.111 ( 1.639 -1.647 -3.698) 4.368 1.195 ( 0.846 2.086 3.500) 4.161 1.228 ( 1.475 -2.312 0.903) 2.887 1.278 ( -0.258 0.075 0.345) 0.438 1.304 ( -0.106 1.915 -0.650) 2.025 1.354 ( -2.872 1.195 -0.332) 3.128 1.372 ( -2.040 0.827 1.653) 2.753 1.456 ( -0.719 0.986 0.344) 1.268 1.499 ( 0.447 5.151 -2.091) 5.577 1.527 ( -3.134 -1.206 -2.144) 3.984 1.567 ( -0.376 0.129 0.653) 0.764 1.640 ( 2.393 0.076 0.108) 2.397 1.659 ( 0.351 -2.528 0.936) 2.719 1.694 ( -0.083 0.457 -0.243) 0.525 1.701 ( -1.513 2.189 0.087) 2.662 1.754 ( -2.168 -1.299 1.041) 2.734 1.788 ( -0.832 -1.560 0.596) 1.866 1.836 ( -1.146 1.670 1.295) 2.404 1.865 ( 1.228 0.934 -2.067) 2.579 1.897 ( 1.333 0.413 -0.735) 1.578 1.945 ( -0.265 1.395 -0.261) 1.443 1.989 ( -2.230 -3.686 1.663) 4.618 2.012 ( -0.284 -0.982 -0.409) 1.101 2.130 ( -0.345 1.073 0.408) 1.199 2.193 ( 0.649 -0.578 0.080) 0.873 2.229 ( 1.977 2.255 0.490) 3.039 2.292 ( 0.870 0.123 -0.603) 1.066 2.304 ( 0.400 -0.935 -2.423) 2.627 2.327 ( 0.454 -0.766 1.701) 1.920 2.339 ( -2.334 2.105 0.689) 3.217 2.392 ( -1.556 -0.320 0.437) 1.648 2.444 ( 0.961 -0.367 1.209) 1.588 2.526 ( 2.343 -0.550 -0.399) 2.440 2.597 ( 1.604 -1.966 -1.002) 2.728 2.702 ( 4.781 -3.728 -1.982) 6.379 3.502 ( -0.788 0.287 0.303) 0.892 3.525 ( 0.309 -0.548 0.328) 0.709 4.399 ( -0.774 1.245 0.063) 1.467 4.441 ( 0.384 -0.897 -0.749) 1.230 5.561 ( -0.459 1.939 0.838) 2.162 5.606 ( 0.705 0.139 -0.432) 0.838 5.771 ( 0.133 0.389 0.917) 1.005 5.802 ( -0.501 -0.889 -0.589) 1.179 5.849 ( 1.062 0.790 0.105) 1.328 5.943 ( 3.499 -3.237 -0.696) 4.818 6.169 ( -2.325 2.141 0.559) 3.209 6.211 ( -0.595 -0.061 -0.243) 0.645 8.464 ( 0.096 0.096 0.089) 0.162 8.465 ( 0.082 0.038 -0.024) 0.094 ======================= Grid point 81 (39/72) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 3.981 -1.668 1.257) 4.496 0.576 ( 7.621 -2.086 -0.142) 7.902 0.633 ( 5.625 -0.343 -3.322) 6.541 0.685 ( 0.043 -1.282 2.754) 3.038 0.744 ( -2.203 4.013 2.402) 5.170 0.819 ( -0.404 2.023 -0.797) 2.212 0.859 ( 0.780 -0.528 2.159) 2.356 0.917 ( -1.547 1.213 0.767) 2.111 0.948 ( -0.906 2.998 -1.014) 3.292 0.959 ( 0.076 0.531 1.906) 1.980 1.023 ( 0.858 -1.715 1.747) 2.594 1.092 ( 0.867 0.039 -3.386) 3.496 1.206 ( -3.128 -2.042 0.165) 3.739 1.245 ( 0.568 -0.572 -1.552) 1.749 1.289 ( 1.280 -0.530 0.669) 1.539 1.293 ( -1.788 -2.066 -0.087) 2.734 1.324 ( -0.412 2.105 0.953) 2.347 1.339 ( -2.845 0.766 1.758) 3.431 1.438 ( -2.804 -0.672 -2.168) 3.608 1.455 ( -0.897 -0.808 1.159) 1.674 1.489 ( 1.165 3.041 -1.427) 3.556 1.586 ( 1.446 1.671 1.581) 2.717 1.622 ( -2.599 1.072 -0.451) 2.847 1.665 ( -1.137 -0.880 1.044) 1.777 1.690 ( 0.713 1.263 -0.633) 1.583 1.719 ( 1.437 1.303 0.902) 2.139 1.745 ( -0.380 -0.723 -0.829) 1.164 1.816 ( -0.608 1.034 0.394) 1.263 1.825 ( 0.441 -0.885 1.177) 1.537 1.846 ( -1.749 0.235 -1.766) 2.497 1.894 ( -1.709 -0.373 -2.003) 2.660 1.910 ( 2.121 -0.643 -0.728) 2.333 1.982 ( 2.917 -1.162 -0.411) 3.166 2.016 ( -0.247 -1.686 -0.280) 1.727 2.134 ( 0.788 1.351 -0.168) 1.573 2.182 ( -0.510 -0.816 -1.281) 1.603 2.238 ( -1.494 3.323 -0.905) 3.754 2.275 ( -1.483 0.843 0.755) 1.865 2.293 ( -2.795 -0.786 0.946) 3.054 2.324 ( -0.144 -0.784 0.456) 0.918 2.361 ( 0.117 0.103 2.415) 2.420 2.387 ( 0.921 0.327 0.135) 0.986 2.472 ( 1.537 0.922 0.584) 1.886 2.579 ( 2.932 1.287 0.649) 3.267 2.643 ( 3.025 -4.587 1.640) 5.734 2.740 ( 2.819 -3.882 -2.733) 5.522 3.492 ( -0.669 0.512 0.132) 0.852 3.525 ( -0.271 -0.867 -0.297) 0.956 4.373 ( -1.192 1.993 -0.948) 2.508 4.443 ( 0.044 -1.324 -0.220) 1.343 5.567 ( -0.004 2.058 1.000) 2.288 5.621 ( 1.356 -0.122 -0.160) 1.371 5.777 ( -0.094 0.006 0.073) 0.120 5.797 ( -0.059 -0.770 0.429) 0.883 5.873 ( 1.512 1.361 -0.082) 2.036 5.993 ( 3.286 -4.109 -1.041) 5.363 6.130 ( -2.248 2.930 0.117) 3.694 6.202 ( -0.927 -0.641 0.549) 1.254 8.466 ( 0.107 0.055 -0.033) 0.125 8.466 ( 0.121 0.070 0.009) 0.140 ======================= Grid point 82 (40/72) ======================= q-point: ( 0.38 0.33 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 2.204 -2.747 2.779) 4.486 0.600 ( 1.698 -2.113 -6.145) 6.717 0.709 ( -0.234 1.455 3.504) 3.801 0.717 ( 2.810 2.457 -1.866) 4.173 0.764 ( -0.413 0.780 4.423) 4.510 0.834 ( 2.225 2.928 -0.305) 3.690 0.869 ( -1.417 -0.456 -1.728) 2.281 0.885 ( -2.984 -1.238 0.631) 3.292 0.913 ( 1.027 -0.523 1.493) 1.886 0.998 ( 0.976 -1.487 0.986) 2.034 1.054 ( 0.895 3.168 1.222) 3.511 1.082 ( 0.897 -2.675 -2.690) 3.898 1.132 ( -3.513 -1.098 -1.440) 3.953 1.202 ( -3.253 -0.445 0.620) 3.342 1.249 ( -3.168 -0.255 -0.496) 3.217 1.290 ( -1.245 0.314 0.323) 1.324 1.331 ( 1.344 -1.092 1.722) 2.443 1.380 ( 2.864 0.102 0.684) 2.947 1.399 ( 0.492 -1.629 -2.101) 2.704 1.462 ( 0.245 -0.176 1.259) 1.295 1.505 ( 1.229 -0.199 -2.154) 2.488 1.566 ( -3.174 -0.586 -0.611) 3.285 1.629 ( -0.815 2.005 -0.324) 2.189 1.654 ( 1.380 1.102 1.708) 2.457 1.683 ( -0.848 1.030 -0.913) 1.617 1.718 ( -0.115 1.146 0.364) 1.208 1.756 ( 0.267 -1.738 -1.443) 2.275 1.780 ( -2.299 1.970 1.123) 3.229 1.789 ( 1.213 -0.750 -2.047) 2.495 1.839 ( -1.223 -0.979 -0.656) 1.699 1.891 ( 2.352 2.778 1.878) 4.096 1.964 ( 0.583 -0.088 -0.171) 0.614 2.031 ( 2.507 -0.597 1.369) 2.919 2.048 ( 6.306 -1.315 -0.728) 6.482 2.143 ( -0.420 1.948 -0.874) 2.176 2.152 ( -1.153 0.983 -1.530) 2.153 2.201 ( -1.051 0.824 0.388) 1.390 2.235 ( -3.629 0.713 0.301) 3.710 2.262 ( -1.235 0.046 0.143) 1.245 2.318 ( -1.637 -1.660 0.413) 2.368 2.359 ( -2.195 -0.525 1.052) 2.490 2.411 ( 1.264 -1.571 -0.045) 2.017 2.516 ( 1.642 3.132 1.973) 4.049 2.626 ( 1.912 0.999 0.508) 2.217 2.695 ( -1.197 -4.125 3.463) 5.517 2.752 ( 3.235 -4.042 -2.835) 5.903 3.484 ( -0.406 0.462 0.059) 0.617 3.514 ( -0.265 -0.789 -0.681) 1.076 4.353 ( -0.332 2.310 -0.209) 2.343 4.436 ( -0.191 -1.467 -0.741) 1.655 5.579 ( 0.005 2.155 1.147) 2.441 5.641 ( 1.122 -0.352 -0.219) 1.196 5.780 ( 0.177 0.207 0.509) 0.578 5.800 ( -0.352 -1.026 0.671) 1.275 5.891 ( 0.918 1.614 -0.303) 1.882 6.013 ( 1.056 -3.521 -2.136) 4.252 6.114 ( -0.034 2.360 0.691) 2.459 6.190 ( -1.038 -0.923 0.245) 1.411 8.467 ( 0.103 0.058 -0.060) 0.133 8.468 ( 0.068 0.045 -0.002) 0.081 ======================= Grid point 83 (41/72) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -1.056 -0.068 -2.435) 2.655 0.608 ( 1.391 -2.210 3.975) 4.756 0.675 ( -2.229 0.936 -4.410) 5.030 0.729 ( -1.025 5.813 -1.074) 5.999 0.769 ( -0.062 0.049 0.167) 0.185 0.813 ( 0.645 -0.585 1.789) 1.990 0.876 ( 1.709 -0.706 -0.095) 1.851 0.927 ( -1.625 -0.530 2.587) 3.101 0.934 ( -0.227 -3.543 2.245) 4.200 1.003 ( -0.562 -2.988 0.014) 3.040 1.029 ( 0.214 -2.140 -3.616) 4.207 1.065 ( 1.070 -1.601 -1.286) 2.316 1.139 ( 0.035 1.225 2.046) 2.385 1.161 ( 0.224 5.132 -0.824) 5.203 1.216 ( -0.953 -0.971 0.683) 1.522 1.270 ( -0.112 -0.557 -0.855) 1.027 1.351 ( -2.058 -0.174 -2.228) 3.038 1.378 ( -2.184 1.401 -0.896) 2.745 1.407 ( 1.868 -1.877 1.893) 3.256 1.482 ( -0.298 -0.953 0.082) 1.002 1.501 ( -0.450 -2.904 -0.596) 2.999 1.516 ( 2.916 -1.526 -1.311) 3.542 1.637 ( -1.881 0.552 -0.410) 2.002 1.649 ( 0.923 2.088 0.374) 2.313 1.666 ( -0.582 0.869 -0.647) 1.230 1.731 ( -0.506 0.951 0.721) 1.296 1.749 ( 0.860 1.453 0.658) 1.812 1.778 ( 1.439 -0.365 -0.874) 1.723 1.796 ( -1.162 -0.195 -0.579) 1.313 1.825 ( 1.162 -1.025 -0.569) 1.651 1.950 ( 0.885 3.298 3.510) 4.897 1.979 ( 0.609 2.685 0.422) 2.786 2.059 ( -0.579 2.493 0.629) 2.635 2.100 ( -0.755 1.638 -1.464) 2.323 2.114 ( 0.626 0.934 -0.691) 1.320 2.157 ( 2.243 0.616 -0.834) 2.471 2.197 ( 0.637 -1.061 0.718) 1.431 2.216 ( -0.199 -0.237 0.260) 0.404 2.250 ( 0.299 -2.083 0.388) 2.140 2.276 ( -2.648 -3.316 0.203) 4.248 2.339 ( -0.635 0.091 0.341) 0.726 2.418 ( 0.404 -2.612 -1.305) 2.948 2.548 ( -0.971 2.351 2.527) 3.586 2.646 ( 0.409 2.527 -0.785) 2.677 2.681 ( -3.663 -3.942 3.180) 6.250 2.792 ( 3.224 -4.105 -0.687) 5.264 3.480 ( -0.167 0.436 0.078) 0.474 3.506 ( 0.270 -0.611 -0.776) 1.024 4.359 ( 0.677 1.846 0.752) 2.105 4.422 ( -0.064 -1.013 -1.435) 1.757 5.588 ( -0.560 1.989 1.318) 2.451 5.647 ( 0.048 -0.364 -0.598) 0.702 5.796 ( 0.459 0.117 1.377) 1.456 5.800 ( -0.536 -0.397 0.666) 0.943 5.896 ( 0.073 1.266 -0.291) 1.301 5.994 ( 0.381 -2.188 -3.014) 3.744 6.129 ( 0.129 0.851 1.236) 1.506 6.176 ( -0.391 -0.803 -0.330) 0.953 8.468 ( 0.005 0.057 -0.033) 0.066 8.468 ( 0.000 0.048 -0.037) 0.061 ======================= Grid point 84 (42/72) ======================= q-point: (-0.38 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( -3.046 1.065 0.257) 3.237 0.615 ( 0.381 0.681 -1.379) 1.585 0.658 ( -0.952 -1.915 1.853) 2.830 0.682 ( 0.072 6.689 -0.115) 6.691 0.814 ( 1.850 1.253 1.687) 2.800 0.851 ( -0.261 0.082 1.979) 1.998 0.860 ( -1.552 -3.589 -3.563) 5.291 0.900 ( -1.812 1.316 2.527) 3.376 0.945 ( -1.350 -3.158 0.752) 3.516 0.970 ( -1.053 -0.959 0.795) 1.631 1.042 ( 1.849 -4.939 -0.568) 5.305 1.089 ( 1.920 -3.568 -0.362) 4.068 1.124 ( 1.354 3.623 -2.507) 4.610 1.192 ( 1.355 2.386 0.027) 2.744 1.243 ( -0.587 -1.282 -1.177) 1.836 1.245 ( 1.900 1.707 0.141) 2.558 1.299 ( -1.004 0.936 0.763) 1.570 1.370 ( 0.346 -0.593 1.218) 1.398 1.417 ( -1.859 -0.650 -0.548) 2.044 1.460 ( 0.495 1.860 0.758) 2.068 1.504 ( -0.092 -2.779 -2.227) 3.562 1.570 ( 3.281 -1.692 0.775) 3.772 1.614 ( -0.843 1.009 1.092) 1.709 1.653 ( 0.602 -0.360 0.461) 0.840 1.676 ( -0.560 1.601 -0.927) 1.933 1.707 ( -0.107 1.389 -0.668) 1.545 1.752 ( -0.690 -0.378 -1.100) 1.352 1.761 ( -1.706 -0.451 -0.661) 1.884 1.810 ( 2.045 0.337 -0.184) 2.081 1.849 ( 1.991 -0.244 -0.171) 2.014 1.959 ( -1.682 3.109 0.972) 3.666 1.970 ( -1.764 3.376 1.300) 4.025 2.029 ( -3.889 2.394 -0.691) 4.619 2.113 ( 0.816 0.969 -0.289) 1.300 2.124 ( 0.465 -0.015 -0.965) 1.071 2.159 ( -1.210 -1.152 -1.150) 2.028 2.174 ( 1.478 1.038 0.661) 1.924 2.220 ( 0.226 -1.302 -0.094) 1.325 2.269 ( 2.952 -1.181 -0.276) 3.191 2.326 ( 3.879 -1.926 2.004) 4.772 2.336 ( -1.349 -0.566 1.687) 2.233 2.398 ( -0.445 -2.730 -2.213) 3.542 2.539 ( -3.386 1.037 2.749) 4.483 2.631 ( -0.431 2.729 -0.983) 2.933 2.649 ( -3.987 -2.609 2.059) 5.190 2.830 ( 1.575 -4.959 -0.148) 5.205 3.481 ( 0.155 0.403 0.240) 0.494 3.504 ( 0.472 -0.436 -0.865) 1.077 4.382 ( 0.608 0.934 0.577) 1.255 4.407 ( 0.752 -0.178 -1.575) 1.754 5.588 ( -1.186 1.746 1.467) 2.571 5.635 ( -0.504 -0.064 -0.598) 0.785 5.792 ( -1.078 0.677 0.340) 1.317 5.820 ( 0.498 -0.307 1.412) 1.529 5.890 ( -0.770 0.283 0.494) 0.958 5.966 ( 0.223 -2.302 -3.352) 4.073 6.135 ( -0.628 1.277 0.925) 1.697 6.179 ( 1.056 -0.939 -0.070) 1.415 8.466 ( -0.135 0.091 -0.049) 0.170 8.468 ( -0.043 0.022 -0.014) 0.051 ======================= Grid point 85 (43/72) ======================= q-point: (-0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( -2.218 4.955 1.057) 5.531 0.570 ( -3.147 5.713 -2.545) 7.002 0.648 ( -3.049 -1.478 2.174) 4.026 0.767 ( 3.695 2.439 2.504) 5.086 0.799 ( -2.738 1.034 2.553) 3.884 0.826 ( 0.371 -2.607 -3.471) 4.356 0.834 ( 0.275 1.442 -1.951) 2.442 0.916 ( -0.175 0.915 2.837) 2.986 0.933 ( -0.736 -1.157 1.636) 2.135 0.990 ( 1.845 -2.187 -0.471) 2.900 1.044 ( -0.865 -4.958 1.356) 5.213 1.123 ( -0.317 2.041 0.100) 2.068 1.140 ( 3.201 -3.895 -0.278) 5.049 1.185 ( -0.886 2.291 -0.946) 2.632 1.236 ( 0.856 -0.098 0.072) 0.864 1.282 ( 1.610 1.217 -0.985) 2.245 1.326 ( 1.446 -0.575 1.851) 2.418 1.373 ( 0.216 -0.182 0.819) 0.867 1.410 ( 1.367 1.022 -0.630) 1.819 1.457 ( 0.221 0.891 -1.405) 1.679 1.526 ( 3.176 0.757 1.007) 3.417 1.594 ( -1.661 2.105 -0.680) 2.767 1.616 ( 0.035 -0.434 0.644) 0.777 1.646 ( -0.352 -0.870 0.119) 0.946 1.685 ( 0.751 -1.162 0.533) 1.483 1.695 ( 0.276 0.886 -0.338) 0.988 1.741 ( 1.223 -1.220 1.054) 2.024 1.744 ( 0.399 -1.546 -1.125) 1.953 1.808 ( -1.592 1.163 -0.478) 2.029 1.892 ( 3.947 0.620 -1.312) 4.205 1.939 ( -0.810 2.602 -1.058) 2.923 1.944 ( -4.145 2.087 -1.959) 5.037 1.982 ( -0.166 0.346 1.731) 1.773 2.033 ( -4.003 -1.421 -1.074) 4.381 2.116 ( -0.926 0.331 0.121) 0.990 2.165 ( 0.099 -1.403 -1.450) 2.020 2.205 ( 1.664 2.152 -0.481) 2.762 2.261 ( 3.008 -0.276 1.548) 3.395 2.323 ( -0.188 1.842 1.380) 2.309 2.325 ( 1.479 -1.507 0.466) 2.163 2.362 ( -0.917 -1.313 -1.700) 2.335 2.402 ( 1.806 -0.828 2.291) 3.032 2.503 ( -4.025 0.931 2.159) 4.661 2.592 ( -4.022 -0.454 0.379) 4.065 2.620 ( -0.193 -0.610 -0.509) 0.818 2.822 ( -2.214 -6.300 -1.290) 6.801 3.490 ( 0.412 0.107 0.493) 0.651 3.501 ( 0.257 -0.129 -0.687) 0.745 4.374 ( -0.159 1.414 -1.315) 1.938 4.427 ( 1.726 -0.683 0.033) 1.857 5.582 ( -1.393 1.773 1.311) 2.608 5.621 ( -0.457 0.325 -0.490) 0.745 5.774 ( -1.157 1.532 0.148) 1.926 5.837 ( 0.445 -1.124 0.255) 1.236 5.882 ( -2.023 -1.188 2.014) 3.092 5.929 ( -0.557 -2.223 -2.881) 3.682 6.139 ( 0.644 2.188 -0.004) 2.281 6.205 ( 1.603 -0.985 0.593) 1.973 8.463 ( -0.168 0.115 -0.018) 0.204 8.466 ( -0.109 -0.011 -0.007) 0.110 ======================= Grid point 86 (44/72) ======================= q-point: (-0.12 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -1.927 6.344 -0.885) 6.689 0.488 ( -3.783 8.473 -0.758) 9.310 0.592 ( -3.602 1.318 -1.458) 4.103 0.746 ( -0.884 -0.629 -6.020) 6.117 0.761 ( -2.370 0.649 3.809) 4.532 0.818 ( 0.160 1.462 0.473) 1.545 0.887 ( 1.293 0.075 0.272) 1.324 0.946 ( 0.922 0.069 0.845) 1.252 0.968 ( 0.553 -4.265 1.062) 4.430 1.014 ( 3.016 -1.764 -1.487) 3.797 1.046 ( 0.210 -1.617 0.316) 1.661 1.103 ( -0.893 0.219 -1.291) 1.585 1.148 ( -1.645 -1.951 1.898) 3.180 1.178 ( -1.582 1.477 0.533) 2.229 1.266 ( 2.653 0.553 0.589) 2.773 1.290 ( 1.332 0.521 -1.917) 2.392 1.330 ( -0.664 -0.547 2.011) 2.187 1.410 ( 0.038 0.591 -0.582) 0.830 1.445 ( 4.184 0.185 0.706) 4.247 1.489 ( 2.761 1.093 0.674) 3.045 1.535 ( 0.012 2.278 -3.690) 4.337 1.566 ( -1.637 1.950 0.775) 2.661 1.598 ( -0.313 0.335 0.216) 0.507 1.671 ( 0.172 -0.059 1.954) 1.963 1.712 ( 2.628 -1.476 -0.191) 3.020 1.742 ( 2.460 -0.734 1.135) 2.807 1.750 ( 1.268 -1.052 -0.041) 1.648 1.758 ( -2.078 0.964 0.689) 2.393 1.805 ( 1.774 -1.089 2.301) 3.103 1.861 ( -2.071 0.868 -2.155) 3.113 1.892 ( -1.317 0.155 -1.805) 2.240 1.928 ( 0.231 -3.065 -1.314) 3.343 1.961 ( 0.760 2.008 -1.030) 2.381 2.030 ( -0.887 -1.248 2.639) 3.051 2.106 ( 0.022 1.537 0.206) 1.551 2.164 ( 1.171 -0.137 0.083) 1.182 2.215 ( -0.364 1.407 0.067) 1.455 2.280 ( -4.027 1.002 1.158) 4.308 2.319 ( 2.134 -0.444 0.397) 2.215 2.332 ( -0.865 -0.342 -0.626) 1.121 2.389 ( 3.427 0.513 -0.221) 3.473 2.420 ( -1.488 1.968 -0.827) 2.602 2.461 ( -2.580 0.338 1.828) 3.180 2.543 ( -2.019 -1.916 0.151) 2.787 2.612 ( 0.637 -1.740 -1.390) 2.317 2.725 ( -6.253 -4.788 -2.459) 8.251 3.500 ( 0.314 0.056 0.059) 0.324 3.504 ( 0.200 -0.209 0.592) 0.659 4.367 ( 0.463 2.139 -0.068) 2.189 4.450 ( 1.195 -1.508 -0.550) 2.001 5.572 ( -1.217 1.977 0.945) 2.506 5.610 ( -0.094 0.544 -0.607) 0.820 5.761 ( -0.668 1.672 0.391) 1.842 5.840 ( -0.024 -1.978 -0.720) 2.105 5.862 ( -2.671 -1.444 1.799) 3.529 5.897 ( 0.000 -1.956 -1.608) 2.532 6.157 ( 1.260 2.612 0.223) 2.909 6.235 ( 1.151 -1.033 0.004) 1.547 8.461 ( -0.107 0.121 0.071) 0.177 8.464 ( -0.084 -0.019 0.007) 0.086 ======================= Grid point 87 (45/72) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( -1.207 -3.685 -6.874) 7.892 0.466 ( -1.207 3.685 -6.874) 7.892 0.634 ( 1.258 -6.535 -1.899) 6.920 0.634 ( 1.258 6.535 -1.899) 6.920 0.785 ( -2.218 -4.052 3.507) 5.800 0.785 ( -2.218 4.052 3.507) 5.800 0.917 ( -0.073 -1.504 -0.764) 1.689 0.917 ( -0.073 1.504 -0.764) 1.689 0.968 ( -1.062 -2.203 -2.223) 3.304 0.968 ( -1.062 2.203 -2.223) 3.304 1.040 ( 1.615 -3.331 -1.686) 4.068 1.040 ( 1.615 3.331 -1.686) 4.068 1.202 ( -1.323 -0.730 3.562) 3.869 1.202 ( -1.323 0.730 3.562) 3.869 1.303 ( 1.898 -1.266 -0.238) 2.294 1.303 ( 1.898 1.266 -0.238) 2.294 1.376 ( -1.080 -1.223 2.156) 2.703 1.376 ( -1.080 1.223 2.156) 2.703 1.539 ( 0.977 -0.401 0.022) 1.056 1.539 ( 0.977 0.401 0.022) 1.056 1.578 ( 0.883 -3.563 -3.514) 5.082 1.578 ( 0.883 3.563 -3.514) 5.082 1.583 ( 0.098 -1.698 0.231) 1.717 1.583 ( 0.098 1.698 0.231) 1.717 1.713 ( -1.408 -1.016 0.125) 1.741 1.713 ( -1.408 1.016 0.125) 1.741 1.794 ( -1.882 -2.466 -0.429) 3.131 1.794 ( -1.882 2.466 -0.429) 3.131 1.838 ( 2.513 -1.743 2.737) 4.104 1.838 ( 2.513 1.743 2.737) 4.104 1.904 ( 1.809 -0.452 1.846) 2.624 1.904 ( 1.809 0.452 1.846) 2.624 1.988 ( -2.052 -2.837 0.646) 3.560 1.988 ( -2.052 2.837 0.646) 3.560 2.159 ( 0.551 -1.848 0.347) 1.959 2.159 ( 0.551 1.848 0.347) 1.959 2.256 ( 1.064 -2.989 -0.806) 3.274 2.256 ( 1.064 2.989 -0.806) 3.274 2.319 ( -0.433 -1.501 -0.899) 1.802 2.319 ( -0.433 1.501 -0.899) 1.802 2.401 ( -2.507 -1.311 -0.396) 2.857 2.401 ( -2.507 1.311 -0.396) 2.857 2.461 ( 0.464 -3.066 -0.673) 3.173 2.461 ( 0.464 3.066 -0.673) 3.173 2.608 ( 0.519 -1.038 -0.870) 1.450 2.608 ( 0.519 1.038 -0.870) 1.450 3.509 ( 0.083 -0.161 0.507) 0.538 3.509 ( 0.083 0.161 0.507) 0.538 4.421 ( 0.382 -1.697 0.119) 1.744 4.421 ( 0.382 1.697 0.119) 1.744 5.598 ( -0.460 -1.183 0.101) 1.274 5.598 ( -0.460 1.183 0.101) 1.274 5.788 ( -0.601 -1.499 0.195) 1.627 5.788 ( -0.601 1.499 0.195) 1.627 5.859 ( 1.040 -1.649 -0.566) 2.030 5.859 ( 1.040 1.649 -0.566) 2.030 6.214 ( -0.249 -1.431 0.132) 1.458 6.214 ( -0.249 1.431 0.132) 1.458 8.463 ( 0.017 -0.077 0.079) 0.111 8.463 ( 0.017 0.077 0.079) 0.111 ======================= Grid point 89 (46/72) ======================= q-point: ( 0.12 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 3.842 -2.650 -4.090) 6.206 0.422 ( 3.842 2.650 -4.090) 6.206 0.638 ( 1.870 -2.903 -2.305) 4.152 0.638 ( 1.870 2.903 -2.305) 4.152 0.799 ( -1.131 -1.659 4.111) 4.575 0.799 ( -1.131 1.659 4.111) 4.575 0.897 ( -0.410 -2.912 -0.882) 3.070 0.897 ( -0.410 2.912 -0.882) 3.070 0.951 ( -1.058 -0.667 1.391) 1.871 0.951 ( -1.058 0.667 1.391) 1.871 1.050 ( 3.177 -3.939 -2.879) 5.822 1.050 ( 3.177 3.939 -2.879) 5.822 1.217 ( -1.342 -0.385 2.818) 3.145 1.217 ( -1.342 0.385 2.818) 3.145 1.305 ( -0.399 -1.811 -1.994) 2.723 1.305 ( -0.399 1.811 -1.994) 2.723 1.378 ( -2.522 -0.599 2.785) 3.804 1.378 ( -2.522 0.599 2.785) 3.804 1.482 ( -2.894 -1.945 -1.918) 3.980 1.482 ( -2.894 1.945 -1.918) 3.980 1.573 ( 1.104 -1.693 -1.307) 2.408 1.573 ( 1.104 1.693 -1.307) 2.408 1.628 ( 2.305 -1.613 -0.042) 2.813 1.628 ( 2.305 1.613 -0.042) 2.813 1.712 ( -0.424 -1.162 2.072) 2.413 1.712 ( -0.424 1.162 2.072) 2.413 1.750 ( -1.451 -1.508 0.095) 2.095 1.750 ( -1.451 1.508 0.095) 2.095 1.874 ( -0.561 -1.198 0.448) 1.397 1.874 ( -0.561 1.198 0.448) 1.397 1.917 ( -1.465 -2.994 -0.031) 3.333 1.917 ( -1.465 2.994 -0.031) 3.333 1.984 ( 0.590 -1.893 -0.654) 2.088 1.984 ( 0.590 1.893 -0.654) 2.088 2.164 ( -0.032 -2.130 0.324) 2.154 2.164 ( -0.032 2.130 0.324) 2.154 2.267 ( 0.777 -1.750 -0.749) 2.056 2.267 ( 0.777 1.750 -0.749) 2.056 2.309 ( 1.084 -0.800 -0.621) 1.484 2.309 ( 1.084 0.800 -0.621) 1.484 2.378 ( -2.082 -1.191 2.256) 3.293 2.378 ( -2.082 1.191 2.256) 3.293 2.468 ( 1.926 -3.140 -0.691) 3.747 2.468 ( 1.926 3.140 -0.691) 3.747 2.629 ( 2.849 -3.337 -1.221) 4.555 2.629 ( 2.849 3.337 -1.221) 4.555 3.512 ( -0.244 -0.628 0.275) 0.728 3.512 ( -0.244 0.628 0.275) 0.728 4.422 ( -0.215 -1.024 -0.170) 1.060 4.422 ( -0.215 1.024 -0.170) 1.060 5.595 ( -0.009 -1.272 0.271) 1.301 5.595 ( -0.009 1.272 0.271) 1.301 5.784 ( -0.274 -0.823 0.201) 0.891 5.784 ( -0.274 0.823 0.201) 0.891 5.883 ( 2.462 -2.507 -0.636) 3.571 5.883 ( 2.462 2.507 -0.636) 3.571 6.201 ( -1.439 -1.008 0.261) 1.776 6.201 ( -1.439 1.008 0.261) 1.776 8.465 ( 0.089 -0.028 0.038) 0.101 8.465 ( 0.089 0.028 0.038) 0.101 ======================= Grid point 91 (47/72) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 4.575 -3.947 -0.178) 6.045 0.484 ( 4.575 3.947 -0.178) 6.045 0.657 ( 1.854 -1.862 1.174) 2.878 0.657 ( 1.854 1.862 1.174) 2.878 0.824 ( -0.342 -2.806 1.943) 3.430 0.824 ( -0.342 2.806 1.943) 3.430 0.889 ( 0.953 -4.256 -0.952) 4.464 0.889 ( 0.953 4.256 -0.952) 4.464 0.954 ( -0.966 -0.792 1.575) 2.011 0.954 ( -0.966 0.792 1.575) 2.011 1.082 ( 1.976 -3.428 -0.009) 3.957 1.082 ( 1.976 3.428 -0.009) 3.957 1.185 ( -3.932 -2.427 -2.112) 5.081 1.185 ( -3.932 2.427 -2.112) 5.081 1.283 ( 1.106 -0.170 -0.169) 1.132 1.283 ( 1.106 0.170 -0.169) 1.132 1.350 ( -3.160 -0.084 1.105) 3.349 1.350 ( -3.160 0.084 1.105) 3.349 1.429 ( -1.428 -1.281 -1.047) 2.185 1.429 ( -1.428 1.281 -1.047) 2.185 1.586 ( 0.418 -3.902 -0.098) 3.925 1.586 ( 0.418 3.902 -0.098) 3.925 1.635 ( -0.668 -1.037 1.163) 1.695 1.635 ( -0.668 1.037 1.163) 1.695 1.718 ( 0.772 -0.754 -0.354) 1.136 1.718 ( 0.772 0.754 -0.354) 1.136 1.777 ( -0.261 -2.736 0.430) 2.782 1.777 ( -0.261 2.736 0.430) 2.782 1.836 ( -2.028 -0.950 0.891) 2.410 1.836 ( -2.028 0.950 0.891) 2.410 1.908 ( 2.025 -0.662 -1.455) 2.580 1.908 ( 2.025 0.662 -1.455) 2.580 1.971 ( 0.741 -1.422 -2.170) 2.698 1.971 ( 0.741 1.422 -2.170) 2.698 2.165 ( 0.401 -1.321 -0.682) 1.540 2.165 ( 0.401 1.321 -0.682) 1.540 2.275 ( -0.774 -0.585 0.598) 1.140 2.275 ( -0.774 0.585 0.598) 1.140 2.301 ( -1.642 -1.214 0.372) 2.076 2.301 ( -1.642 1.214 0.372) 2.076 2.378 ( -1.013 -1.136 1.799) 2.357 2.378 ( -1.013 1.136 1.799) 2.357 2.520 ( 3.444 -4.309 1.632) 5.753 2.520 ( 3.444 4.309 1.632) 5.753 2.661 ( 2.595 -3.798 -1.631) 4.880 2.661 ( 2.595 3.798 -1.631) 4.880 3.506 ( -0.475 -0.888 -0.100) 1.012 3.506 ( -0.475 0.888 -0.100) 1.012 4.411 ( -0.546 -1.780 -0.495) 1.926 4.411 ( -0.546 1.780 -0.495) 1.926 5.604 ( 0.540 -1.484 0.576) 1.681 5.604 ( 0.540 1.484 0.576) 1.681 5.783 ( -0.185 -0.525 0.299) 0.632 5.783 ( -0.185 0.525 0.299) 0.632 5.919 ( 2.593 -3.129 -0.935) 4.170 5.919 ( 2.593 3.129 -0.935) 4.170 6.178 ( -1.574 -1.806 0.391) 2.427 6.178 ( -1.574 1.806 0.391) 2.427 8.467 ( 0.110 -0.011 -0.016) 0.112 8.467 ( 0.110 0.011 -0.016) 0.112 ======================= Grid point 93 (48/72) ======================= q-point: ( 0.38 -0.50 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 1.529 -2.506 -0.140) 2.939 0.530 ( 1.529 2.506 -0.140) 2.939 0.732 ( 2.647 -1.950 4.700) 5.736 0.732 ( 2.647 1.950 4.700) 5.736 0.819 ( -1.018 -3.927 -1.372) 4.282 0.819 ( -1.018 3.927 -1.372) 4.282 0.898 ( -1.191 -2.539 -1.091) 3.009 0.898 ( -1.191 2.539 -1.091) 3.009 0.929 ( 0.195 -4.691 -1.644) 4.974 0.929 ( 0.195 4.691 -1.644) 4.974 1.081 ( -1.986 -2.758 -2.694) 4.337 1.081 ( -1.986 2.758 -2.694) 4.337 1.129 ( -0.757 -3.417 4.082) 5.377 1.129 ( -0.757 3.417 4.082) 5.377 1.289 ( -2.610 -1.609 -0.189) 3.071 1.289 ( -2.610 1.609 -0.189) 3.071 1.341 ( 3.577 -2.237 -0.559) 4.256 1.341 ( 3.577 2.237 -0.559) 4.256 1.419 ( 1.129 -2.540 -0.221) 2.789 1.419 ( 1.129 2.540 -0.221) 2.789 1.539 ( -4.689 -2.110 -1.420) 5.334 1.539 ( -4.689 2.110 -1.420) 5.334 1.666 ( 1.031 -0.336 1.661) 1.984 1.666 ( 1.031 0.336 1.661) 1.984 1.706 ( -1.121 -2.426 -0.941) 2.833 1.706 ( -1.121 2.426 -0.941) 2.833 1.759 ( 1.335 -2.333 -1.155) 2.926 1.759 ( 1.335 2.333 -1.155) 2.926 1.817 ( -2.105 -1.408 0.631) 2.610 1.817 ( -2.105 1.408 0.631) 2.610 1.962 ( 2.301 -3.521 1.364) 4.421 1.962 ( 2.301 3.521 1.364) 4.421 2.004 ( 6.038 -2.007 -0.772) 6.410 2.004 ( 6.038 2.007 -0.772) 6.410 2.161 ( 0.360 -0.319 -1.551) 1.624 2.161 ( 0.360 0.319 -1.551) 1.624 2.241 ( -3.124 -0.950 0.601) 3.320 2.241 ( -3.124 0.950 0.601) 3.320 2.273 ( -3.023 -1.935 0.588) 3.637 2.273 ( -3.023 1.935 0.588) 3.637 2.374 ( -0.487 -1.778 -0.004) 1.843 2.374 ( -0.487 1.778 -0.004) 1.843 2.590 ( 0.798 -4.197 3.611) 5.594 2.590 ( 0.798 4.197 3.611) 5.594 2.681 ( 2.380 -2.759 -1.835) 4.080 2.681 ( 2.380 2.759 -1.835) 4.080 3.497 ( -0.326 -0.795 -0.266) 0.900 3.497 ( -0.326 0.795 -0.266) 0.900 4.399 ( -0.251 -2.176 -0.452) 2.237 4.399 ( -0.251 2.176 -0.452) 2.237 5.620 ( 0.404 -1.713 0.603) 1.861 5.620 ( 0.404 1.713 0.603) 1.861 5.785 ( -0.125 -0.449 0.791) 0.918 5.785 ( -0.125 0.449 0.791) 0.918 5.941 ( 1.593 -3.258 -1.518) 3.931 5.941 ( 1.593 3.258 -1.518) 3.931 6.161 ( -0.918 -1.996 0.357) 2.225 6.161 ( -0.918 1.996 0.357) 2.225 8.468 ( 0.084 -0.024 -0.034) 0.094 8.468 ( 0.084 0.024 -0.034) 0.094 ======================= Grid point 95 (49/72) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -0.318 -1.107 1.134) 1.616 0.548 ( -0.318 1.107 1.134) 1.616 0.751 ( -1.650 -3.290 -2.424) 4.407 0.751 ( -1.650 3.290 -2.424) 4.407 0.818 ( 0.530 -0.305 3.750) 3.800 0.818 ( 0.530 0.305 3.750) 3.800 0.865 ( 0.551 -2.687 -2.431) 3.666 0.865 ( 0.551 2.687 -2.431) 3.666 0.935 ( 0.465 -1.956 0.207) 2.021 0.935 ( 0.465 1.956 0.207) 2.021 1.029 ( -0.852 -2.119 -2.102) 3.104 1.029 ( -0.852 2.119 -2.102) 3.104 1.164 ( 0.366 -1.462 1.362) 2.031 1.164 ( 0.366 1.462 1.362) 2.031 1.263 ( -0.015 -2.187 0.438) 2.231 1.263 ( -0.015 2.187 0.438) 2.231 1.361 ( -2.268 -1.318 -0.516) 2.673 1.361 ( -2.268 1.318 -0.516) 2.673 1.435 ( 0.344 -3.145 -0.213) 3.171 1.435 ( 0.344 3.145 -0.213) 3.171 1.482 ( 2.140 -1.183 -1.225) 2.735 1.482 ( 2.140 1.183 -1.225) 2.735 1.655 ( -2.018 -0.988 -0.193) 2.255 1.655 ( -2.018 0.988 -0.193) 2.255 1.708 ( 0.858 -2.642 0.692) 2.863 1.708 ( 0.858 2.642 0.692) 2.863 1.776 ( 0.608 -0.882 -1.663) 1.978 1.776 ( 0.608 0.882 -1.663) 1.978 1.797 ( -0.173 -1.020 1.071) 1.489 1.797 ( -0.173 1.020 1.071) 1.489 2.010 ( 0.864 -1.314 1.899) 2.465 2.010 ( 0.864 1.314 1.899) 2.465 2.097 ( 2.959 -0.647 1.138) 3.236 2.097 ( 2.959 0.647 1.138) 3.236 2.143 ( -0.186 -1.339 -1.563) 2.066 2.143 ( -0.186 1.339 -1.563) 2.066 2.208 ( -0.561 -1.650 -0.080) 1.744 2.208 ( -0.561 1.650 -0.080) 1.744 2.225 ( -1.895 -0.488 -0.138) 1.962 2.225 ( -1.895 0.488 -0.138) 1.962 2.363 ( -0.363 -2.356 -0.812) 2.518 2.363 ( -0.363 2.356 -0.812) 2.518 2.606 ( -2.830 -3.397 2.939) 5.309 2.606 ( -2.830 3.397 2.939) 5.309 2.710 ( 2.348 -3.791 -0.629) 4.503 2.710 ( 2.348 3.791 -0.629) 4.503 3.492 ( 0.060 -0.705 -0.274) 0.759 3.492 ( 0.060 0.705 -0.274) 0.759 4.395 ( 0.289 -1.641 -0.351) 1.703 4.395 ( 0.289 1.641 -0.351) 1.703 5.626 ( -0.361 -1.614 0.470) 1.719 5.626 ( -0.361 1.614 0.470) 1.719 5.796 ( -0.078 -0.078 1.420) 1.424 5.796 ( -0.078 0.078 1.420) 1.424 5.939 ( 0.508 -2.797 -2.088) 3.527 5.939 ( 0.508 2.797 -2.088) 3.527 6.155 ( -0.252 -1.309 0.320) 1.371 6.155 ( -0.252 1.309 0.320) 1.371 8.468 ( 0.006 -0.003 -0.035) 0.035 8.468 ( 0.006 0.003 -0.035) 0.035 ======================= Grid point 97 (50/72) ======================= q-point: (-0.38 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -1.250 -2.822 2.442) 3.936 0.544 ( -1.250 2.822 2.442) 3.936 0.738 ( 0.366 -5.322 -2.836) 6.042 0.738 ( 0.366 5.322 -2.836) 6.042 0.812 ( 0.026 -4.538 1.715) 4.852 0.812 ( 0.026 4.538 1.715) 4.852 0.887 ( 0.092 -1.425 2.024) 2.477 0.887 ( 0.092 1.425 2.024) 2.477 0.938 ( -0.857 -3.645 0.091) 3.746 0.938 ( -0.857 3.645 0.091) 3.746 1.009 ( 1.272 -3.631 -2.057) 4.363 1.009 ( 1.272 3.631 -2.057) 4.363 1.178 ( 1.837 -2.009 -1.376) 3.050 1.178 ( 1.837 2.009 -1.376) 3.050 1.270 ( -0.523 -1.707 -0.279) 1.807 1.270 ( -0.523 1.707 -0.279) 1.807 1.321 ( -1.014 -2.478 2.172) 3.448 1.321 ( -1.014 2.478 2.172) 3.448 1.446 ( 0.624 -2.154 -1.245) 2.565 1.446 ( 0.624 2.154 -1.245) 2.565 1.517 ( 3.041 -3.036 -0.664) 4.349 1.517 ( 3.041 3.036 -0.664) 4.349 1.640 ( -0.534 -1.147 1.400) 1.887 1.640 ( -0.534 1.147 1.400) 1.887 1.710 ( -1.292 -1.459 -0.703) 2.072 1.710 ( -1.292 1.459 -0.703) 2.072 1.750 ( -0.637 -0.609 -1.333) 1.597 1.750 ( -0.637 0.609 -1.333) 1.597 1.827 ( 1.653 -1.310 0.866) 2.280 1.827 ( 1.653 1.310 0.866) 2.280 2.009 ( -1.730 -0.635 0.602) 1.939 2.009 ( -1.730 0.635 0.602) 1.939 2.073 ( -4.604 -2.540 -0.297) 5.267 2.073 ( -4.604 2.540 -0.297) 5.267 2.145 ( 1.080 -1.114 -1.957) 2.498 2.145 ( 1.080 1.114 -1.957) 2.498 2.206 ( 1.020 -1.356 1.008) 1.974 2.206 ( 1.020 1.356 1.008) 1.974 2.270 ( 4.641 -2.581 0.775) 5.366 2.270 ( 4.641 2.581 0.775) 5.366 2.349 ( -0.399 -1.691 -0.283) 1.760 2.349 ( -0.399 1.691 -0.283) 1.760 2.576 ( -3.969 -2.740 2.361) 5.369 2.576 ( -3.969 2.740 2.361) 5.369 2.728 ( 0.264 -5.065 -0.544) 5.101 2.728 ( 0.264 5.065 -0.544) 5.101 3.492 ( 0.314 -0.643 -0.264) 0.763 3.492 ( 0.314 0.643 -0.264) 0.763 4.399 ( 0.624 -0.650 -0.471) 1.017 4.399 ( 0.624 0.650 -0.471) 1.017 5.621 ( -0.848 -1.296 0.581) 1.654 5.621 ( -0.848 1.296 0.581) 1.654 5.808 ( -0.488 -0.838 1.369) 1.678 5.808 ( -0.488 0.838 1.369) 1.678 5.917 ( -0.283 -2.199 -2.067) 3.031 5.917 ( -0.283 2.199 -2.067) 3.031 6.160 ( 0.459 -1.054 0.354) 1.203 6.160 ( 0.459 1.054 0.354) 1.203 8.467 ( -0.088 -0.048 -0.034) 0.106 8.467 ( -0.088 0.048 -0.034) 0.106 ======================= Grid point 99 (51/72) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -0.512 -4.159 2.154) 4.712 0.563 ( -0.512 4.159 2.154) 4.712 0.697 ( -0.987 -5.521 -1.824) 5.897 0.697 ( -0.987 5.521 -1.824) 5.897 0.837 ( -2.475 -0.951 1.110) 2.874 0.837 ( -2.475 0.951 1.110) 2.874 0.889 ( 0.497 -3.323 0.878) 3.473 0.889 ( 0.497 3.323 0.878) 3.473 0.940 ( 1.661 -4.521 0.457) 4.838 0.940 ( 1.661 4.521 0.457) 4.838 1.033 ( 2.838 -4.610 -1.078) 5.520 1.033 ( 2.838 4.610 -1.078) 5.520 1.178 ( -2.485 -1.935 2.796) 4.212 1.178 ( -2.485 1.935 2.796) 4.212 1.273 ( 2.453 -2.330 -2.462) 4.184 1.273 ( 2.453 2.330 -2.462) 4.184 1.350 ( 1.010 -1.961 1.545) 2.693 1.350 ( 1.010 1.961 1.545) 2.693 1.433 ( 1.800 -1.433 -3.159) 3.907 1.433 ( 1.800 1.433 -3.159) 3.907 1.577 ( 3.304 -3.240 1.801) 4.966 1.577 ( 3.304 3.240 1.801) 4.966 1.635 ( -2.567 -0.513 0.651) 2.698 1.635 ( -2.567 0.513 0.651) 2.698 1.687 ( 0.258 -1.495 -0.395) 1.567 1.687 ( 0.258 1.495 -0.395) 1.567 1.727 ( -0.105 -0.544 -0.233) 0.601 1.727 ( -0.105 0.544 -0.233) 0.601 1.854 ( -0.149 -3.071 0.317) 3.091 1.854 ( -0.149 3.071 0.317) 3.091 1.975 ( -3.649 -1.118 -1.916) 4.270 1.975 ( -3.649 1.118 -1.916) 4.270 2.003 ( -0.397 -2.078 -0.760) 2.248 2.003 ( -0.397 2.078 -0.760) 2.248 2.129 ( -0.100 -1.423 -0.725) 1.601 2.129 ( -0.100 1.423 -0.725) 1.601 2.250 ( 2.213 -1.812 0.388) 2.886 2.250 ( 2.213 1.812 0.388) 2.886 2.317 ( -0.472 -1.912 0.532) 2.039 2.317 ( -0.472 1.912 0.532) 2.039 2.377 ( 3.167 -2.290 1.787) 4.297 2.377 ( 3.167 2.290 1.787) 4.297 2.527 ( -4.235 -2.359 1.344) 5.031 2.527 ( -4.235 2.359 1.344) 5.031 2.703 ( -2.088 -5.517 -1.271) 6.034 2.703 ( -2.088 5.517 -1.271) 6.034 3.496 ( 0.315 -0.360 -0.108) 0.490 3.496 ( 0.315 0.360 -0.108) 0.490 4.404 ( 0.675 -1.452 -0.513) 1.681 4.404 ( 0.675 1.452 -0.513) 1.681 5.613 ( -0.864 -1.126 0.608) 1.544 5.613 ( -0.864 1.126 0.608) 1.544 5.807 ( -0.808 -1.684 0.677) 1.987 5.807 ( -0.808 1.684 0.677) 1.987 5.888 ( -0.952 -1.526 -1.333) 2.239 5.888 ( -0.952 1.526 -1.333) 2.239 6.179 ( 1.275 -1.676 0.385) 2.141 6.179 ( 1.275 1.676 0.385) 2.141 8.465 ( -0.140 -0.093 -0.016) 0.169 8.465 ( -0.140 0.093 -0.016) 0.169 ======================= Grid point 101 (52/72) ======================= q-point: (-0.12 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -1.361 -3.584 -2.428) 4.538 0.551 ( -1.361 3.584 -2.428) 4.538 0.653 ( -2.162 -6.647 -0.936) 7.052 0.653 ( -2.162 6.647 -0.936) 7.052 0.800 ( -2.219 -3.767 0.692) 4.426 0.800 ( -2.219 3.767 0.692) 4.426 0.911 ( 1.324 -2.139 -0.360) 2.542 0.911 ( 1.324 2.139 -0.360) 2.542 0.981 ( 2.395 -3.019 -0.484) 3.885 0.981 ( 2.395 3.019 -0.484) 3.885 1.045 ( -0.747 -2.324 -0.623) 2.520 1.045 ( -0.747 2.324 -0.623) 2.520 1.183 ( -1.262 -2.191 3.998) 4.731 1.183 ( -1.262 2.191 3.998) 4.731 1.283 ( 2.035 -1.443 -2.570) 3.582 1.283 ( 2.035 1.443 -2.570) 3.582 1.366 ( -0.595 -3.293 1.967) 3.881 1.366 ( -0.595 3.293 1.967) 3.881 1.470 ( 5.336 -1.756 -1.459) 5.804 1.470 ( 5.336 1.756 -1.459) 5.804 1.591 ( -1.443 -1.520 -0.293) 2.116 1.591 ( -1.443 1.520 -0.293) 2.116 1.625 ( -0.932 -3.901 -0.580) 4.052 1.625 ( -0.932 3.901 -0.580) 4.052 1.711 ( 2.840 -1.482 1.311) 3.462 1.711 ( 2.840 1.482 1.311) 3.462 1.761 ( 1.958 -1.019 1.657) 2.760 1.761 ( 1.958 1.019 1.657) 2.760 1.822 ( -2.420 -3.012 0.257) 3.872 1.822 ( -2.420 3.012 0.257) 3.872 1.897 ( -1.733 -0.439 -2.215) 2.847 1.897 ( -1.733 0.439 -2.215) 2.847 2.007 ( -0.431 -1.648 0.694) 1.839 2.007 ( -0.431 1.648 0.694) 1.839 2.138 ( 1.237 -1.742 0.189) 2.145 2.138 ( 1.237 1.742 0.189) 2.145 2.263 ( -0.098 -2.797 -1.085) 3.001 2.263 ( -0.098 2.797 -1.085) 3.001 2.317 ( -0.157 -1.237 1.287) 1.792 2.317 ( -0.157 1.237 1.287) 1.792 2.438 ( 1.455 -1.734 1.094) 2.514 2.438 ( 1.455 1.734 1.094) 2.514 2.468 ( -3.036 -2.305 -0.818) 3.899 2.468 ( -3.036 2.305 -0.818) 3.899 2.642 ( -2.800 -3.354 -1.431) 4.597 2.642 ( -2.800 3.354 -1.431) 4.597 3.501 ( 0.240 -0.086 0.281) 0.380 3.501 ( 0.240 0.086 0.281) 0.380 4.411 ( 0.644 -2.174 -0.145) 2.272 4.411 ( 0.644 2.174 -0.145) 2.272 5.605 ( -0.676 -1.106 0.309) 1.333 5.605 ( -0.676 1.106 0.309) 1.333 5.798 ( -0.779 -1.990 0.217) 2.148 5.798 ( -0.779 1.990 0.217) 2.148 5.863 ( -0.603 -1.149 -0.697) 1.473 5.863 ( -0.603 1.149 -0.697) 1.473 6.204 ( 1.106 -1.982 0.262) 2.285 6.204 ( 1.106 1.982 0.262) 2.285 8.463 ( -0.094 -0.105 0.041) 0.147 8.463 ( -0.094 0.105 0.041) 0.147 ======================= Grid point 119 (53/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( -0.439 0.000 -3.983) 4.007 0.331 ( 0.439 0.000 3.983) 4.007 0.534 ( -0.235 0.000 -5.816) 5.821 0.534 ( 0.235 0.000 5.816) 5.821 0.713 ( 4.106 0.000 -7.994) 8.987 0.713 ( -4.106 0.000 7.994) 8.987 0.798 ( 1.411 0.000 -2.489) 2.861 0.798 ( -1.411 0.000 2.489) 2.861 1.032 ( 1.230 0.000 -1.756) 2.144 1.032 ( -1.230 0.000 1.756) 2.144 1.104 ( 0.239 0.000 -0.355) 0.428 1.104 ( -0.239 0.000 0.355) 0.428 1.258 ( 2.240 0.000 -3.318) 4.004 1.258 ( -2.240 0.000 3.318) 4.004 1.314 ( 2.316 0.000 -1.178) 2.598 1.314 ( -2.316 0.000 1.178) 2.598 1.345 ( -2.726 0.000 -0.108) 2.728 1.345 ( 2.726 0.000 0.108) 2.728 1.446 ( 0.020 0.000 -2.915) 2.915 1.446 ( -0.020 0.000 2.915) 2.915 1.511 ( -0.429 0.000 -2.742) 2.775 1.511 ( 0.429 0.000 2.742) 2.775 1.576 ( -1.378 0.000 -1.890) 2.339 1.576 ( 1.378 0.000 1.890) 2.339 1.699 ( 0.075 0.000 -1.967) 1.969 1.699 ( -0.075 0.000 1.967) 1.969 1.785 ( 0.179 0.000 -2.397) 2.404 1.785 ( -0.179 0.000 2.397) 2.404 1.828 ( 0.630 0.000 -0.744) 0.975 1.828 ( -0.630 0.000 0.744) 0.975 2.000 ( -0.961 0.000 -0.124) 0.969 2.000 ( 0.961 0.000 0.124) 0.969 2.076 ( 2.948 0.000 -1.266) 3.209 2.076 ( -2.948 0.000 1.266) 3.209 2.131 ( -2.694 0.000 0.409) 2.724 2.131 ( 2.694 0.000 -0.409) 2.724 2.203 ( 0.642 0.000 -2.946) 3.015 2.203 ( -0.642 0.000 2.946) 3.015 2.286 ( -3.327 0.000 0.047) 3.328 2.286 ( 3.327 0.000 -0.047) 3.328 2.397 ( -1.028 0.000 -1.180) 1.565 2.397 ( 1.028 0.000 1.180) 1.565 2.531 ( -5.945 0.000 0.814) 6.000 2.531 ( 5.945 0.000 -0.814) 6.000 2.661 ( 1.178 0.000 -1.642) 2.020 2.661 ( -1.178 0.000 1.642) 2.020 3.520 ( -1.302 0.000 -0.257) 1.327 3.520 ( 1.302 0.000 0.257) 1.327 4.404 ( -3.256 0.000 0.552) 3.303 4.404 ( 3.256 0.000 -0.552) 3.303 5.548 ( 1.279 0.000 -1.709) 2.135 5.548 ( -1.279 0.000 1.709) 2.135 5.788 ( -0.483 0.000 -2.962) 3.001 5.788 ( 0.483 0.000 2.962) 3.001 5.951 ( -4.895 0.000 1.069) 5.010 5.951 ( 4.895 0.000 -1.069) 5.010 6.145 ( 1.055 0.000 -2.467) 2.683 6.145 ( -1.055 0.000 2.467) 2.683 8.460 ( 0.050 0.000 -0.122) 0.132 8.460 ( -0.050 0.000 0.122) 0.132 ======================= Grid point 121 (54/72) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 7.370 0.000 -5.936) 9.463 0.435 ( 8.884 0.000 -2.643) 9.269 0.503 ( 3.726 0.000 -5.033) 6.262 0.615 ( 7.785 0.000 -4.272) 8.880 0.715 ( 3.334 0.000 0.584) 3.385 0.732 ( -2.396 0.000 7.491) 7.865 0.818 ( -0.605 0.000 3.255) 3.311 0.839 ( -0.608 0.000 6.158) 6.188 1.009 ( -0.466 0.000 -3.680) 3.709 1.027 ( -1.261 0.000 2.588) 2.879 1.118 ( -0.087 0.000 1.004) 1.008 1.118 ( -0.350 0.000 1.176) 1.226 1.234 ( -3.261 0.000 2.398) 4.047 1.240 ( -1.203 0.000 -3.393) 3.600 1.268 ( -2.026 0.000 1.240) 2.375 1.306 ( -2.648 0.000 1.666) 3.129 1.307 ( -1.568 0.000 -0.709) 1.721 1.372 ( 0.900 0.000 -0.509) 1.034 1.403 ( -0.016 0.000 -1.178) 1.178 1.473 ( 1.133 0.000 2.985) 3.193 1.522 ( -0.817 0.000 -3.067) 3.174 1.581 ( 8.964 0.000 -2.226) 9.236 1.582 ( -0.300 0.000 1.525) 1.555 1.612 ( 0.392 0.000 1.815) 1.857 1.677 ( 0.185 0.000 -1.985) 1.993 1.715 ( -1.184 0.000 1.685) 2.060 1.770 ( 0.837 0.000 -0.953) 1.269 1.787 ( -2.438 0.000 0.166) 2.443 1.830 ( 1.015 0.000 -0.431) 1.103 1.845 ( 1.801 0.000 0.900) 2.014 1.932 ( -5.003 0.000 0.379) 5.017 1.964 ( -1.296 0.000 -1.137) 1.724 2.032 ( -4.103 0.000 1.374) 4.326 2.081 ( -1.047 0.000 -2.818) 3.007 2.112 ( -0.114 0.000 -0.782) 0.791 2.148 ( -2.192 0.000 -1.092) 2.449 2.218 ( 0.206 0.000 0.679) 0.710 2.228 ( 4.329 0.000 0.304) 4.340 2.250 ( 0.509 0.000 0.025) 0.510 2.314 ( 0.994 0.000 -1.389) 1.708 2.388 ( -2.918 0.000 0.855) 3.040 2.398 ( 0.570 0.000 2.153) 2.227 2.451 ( -3.162 0.000 0.015) 3.162 2.601 ( 1.793 0.000 1.993) 2.681 2.698 ( 4.669 0.000 -2.411) 5.254 2.744 ( 6.967 0.000 3.054) 7.607 3.497 ( -0.909 0.000 -0.222) 0.936 3.534 ( 0.464 0.000 -0.608) 0.765 4.343 ( -3.084 0.000 -1.116) 3.280 4.435 ( 1.840 0.000 -1.400) 2.312 5.546 ( -1.099 0.000 1.729) 2.048 5.555 ( 1.972 0.000 -1.709) 2.609 5.756 ( 0.040 0.000 -2.224) 2.225 5.829 ( 0.413 0.000 2.991) 3.019 5.915 ( -1.838 0.000 1.956) 2.684 6.037 ( 2.999 0.000 1.844) 3.520 6.132 ( 0.930 0.000 -2.596) 2.758 6.150 ( -0.158 0.000 1.507) 1.516 8.461 ( 0.146 0.000 -0.130) 0.196 8.462 ( 0.092 0.000 0.113) 0.146 ======================= Grid point 122 (55/72) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 5.964 0.000 -6.707) 8.975 0.503 ( 6.450 0.000 -6.639) 9.256 0.554 ( 4.423 0.000 -0.811) 4.497 0.726 ( 10.813 0.000 -5.209) 12.002 0.779 ( -1.685 0.000 5.550) 5.800 0.808 ( 1.751 0.000 4.171) 4.524 0.861 ( 1.147 0.000 4.994) 5.124 0.874 ( 1.195 0.000 2.420) 2.698 0.955 ( -1.854 0.000 -2.268) 2.929 1.057 ( -4.530 0.000 -1.853) 4.894 1.070 ( -1.698 0.000 8.662) 8.827 1.115 ( 0.070 0.000 -2.715) 2.716 1.160 ( -3.146 0.000 -2.419) 3.968 1.255 ( -1.369 0.000 -0.133) 1.376 1.256 ( 0.291 0.000 -1.127) 1.164 1.270 ( 0.876 0.000 2.057) 2.236 1.327 ( 1.415 0.000 3.136) 3.440 1.374 ( -0.651 0.000 0.040) 0.652 1.404 ( 1.152 0.000 -0.769) 1.385 1.464 ( -1.751 0.000 -2.530) 3.077 1.514 ( -0.459 0.000 -5.003) 5.024 1.554 ( 1.377 0.000 2.581) 2.925 1.638 ( 0.808 0.000 0.606) 1.011 1.663 ( 1.208 0.000 -0.493) 1.305 1.698 ( 3.611 0.000 -0.349) 3.627 1.700 ( -2.122 0.000 1.649) 2.688 1.725 ( -4.381 0.000 0.004) 4.381 1.803 ( 2.488 0.000 0.201) 2.496 1.823 ( -0.909 0.000 -1.537) 1.785 1.872 ( -0.595 0.000 -0.272) 0.654 1.880 ( 0.133 0.000 -0.198) 0.239 1.965 ( -5.140 0.000 -4.394) 6.762 1.976 ( -3.513 0.000 0.581) 3.561 1.993 ( 2.035 0.000 0.478) 2.091 2.090 ( -2.523 0.000 0.693) 2.616 2.122 ( 1.274 0.000 0.772) 1.489 2.233 ( 1.342 0.000 0.250) 1.365 2.236 ( -0.710 0.000 -1.508) 1.667 2.308 ( -0.575 0.000 0.152) 0.595 2.317 ( 2.921 0.000 1.788) 3.425 2.409 ( 2.102 0.000 2.732) 3.447 2.417 ( -0.019 0.000 -0.831) 0.831 2.422 ( -0.019 0.000 0.544) 0.544 2.633 ( -0.115 0.000 1.243) 1.248 2.744 ( 4.684 0.000 -3.400) 5.788 2.874 ( 0.261 0.000 7.137) 7.142 3.486 ( -0.493 0.000 0.147) 0.514 3.522 ( -0.439 0.000 -1.422) 1.488 4.305 ( -0.545 0.000 0.140) 0.563 4.437 ( 0.609 0.000 -1.886) 1.982 5.552 ( -0.502 0.000 1.954) 2.018 5.578 ( 2.622 0.000 -1.595) 3.069 5.746 ( 0.906 0.000 -1.006) 1.354 5.856 ( -0.632 0.000 1.698) 1.811 5.916 ( -0.714 0.000 2.077) 2.196 6.036 ( -2.716 0.000 -0.392) 2.744 6.128 ( 1.703 0.000 -2.075) 2.685 6.182 ( 0.612 0.000 1.578) 1.692 8.462 ( 0.180 0.000 -0.114) 0.213 8.465 ( 0.108 0.000 0.063) 0.125 ======================= Grid point 123 (56/72) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 4.468 0.000 -0.624) 4.512 0.526 ( 1.000 0.000 -0.644) 1.189 0.614 ( 5.298 0.000 -3.183) 6.180 0.739 ( -2.499 0.000 -3.133) 4.007 0.795 ( 0.442 0.000 -0.857) 0.964 0.877 ( 3.239 0.000 2.180) 3.904 0.894 ( -1.352 0.000 4.514) 4.712 0.961 ( 2.507 0.000 2.249) 3.368 0.972 ( 3.685 0.000 -1.626) 4.028 0.997 ( -0.416 0.000 -1.293) 1.358 1.020 ( -3.241 0.000 -1.510) 3.576 1.078 ( -4.614 0.000 2.040) 5.045 1.154 ( -0.273 0.000 0.357) 0.449 1.226 ( -1.660 0.000 -0.717) 1.809 1.235 ( 0.612 0.000 0.420) 0.742 1.306 ( -0.944 0.000 -0.152) 0.956 1.360 ( 0.298 0.000 -0.498) 0.580 1.372 ( 1.923 0.000 0.066) 1.924 1.440 ( 1.796 0.000 -3.443) 3.884 1.458 ( 5.036 0.000 2.125) 5.466 1.484 ( 3.844 0.000 -1.855) 4.268 1.609 ( -5.048 0.000 -0.555) 5.079 1.613 ( 0.992 0.000 1.670) 1.942 1.629 ( -3.876 0.000 -0.259) 3.885 1.661 ( -2.541 0.000 -0.469) 2.584 1.695 ( -2.343 0.000 -1.813) 2.963 1.720 ( 1.865 0.000 2.772) 3.341 1.768 ( -2.504 0.000 -2.511) 3.546 1.825 ( -2.703 0.000 -0.811) 2.822 1.828 ( -2.845 0.000 -0.723) 2.935 1.875 ( 3.491 0.000 0.408) 3.515 1.915 ( 1.352 0.000 -0.208) 1.368 1.963 ( 3.541 0.000 -1.830) 3.986 2.030 ( -2.868 0.000 1.558) 3.264 2.104 ( 1.664 0.000 3.669) 4.029 2.129 ( -1.032 0.000 -0.442) 1.123 2.202 ( -0.091 0.000 -1.400) 1.403 2.274 ( 1.573 0.000 0.378) 1.618 2.316 ( 0.598 0.000 2.996) 3.055 2.360 ( 0.055 0.000 1.429) 1.430 2.404 ( -1.610 0.000 -0.945) 1.867 2.412 ( 0.930 0.000 -1.757) 1.988 2.487 ( 3.466 0.000 2.007) 4.005 2.620 ( -1.656 0.000 -0.940) 1.904 2.788 ( 4.744 0.000 -2.753) 5.485 2.892 ( -4.798 0.000 4.535) 6.602 3.483 ( -0.374 0.000 0.657) 0.756 3.499 ( -0.233 0.000 -1.483) 1.502 4.324 ( 0.650 0.000 2.615) 2.695 4.414 ( -0.423 0.000 -2.664) 2.697 5.571 ( -0.141 0.000 2.283) 2.287 5.597 ( 1.818 0.000 -2.074) 2.758 5.763 ( 1.557 0.000 0.247) 1.576 5.839 ( -1.776 0.000 -0.525) 1.852 5.935 ( -0.634 0.000 3.057) 3.122 5.986 ( -1.147 0.000 -2.126) 2.415 6.143 ( 2.380 0.000 -1.554) 2.842 6.188 ( -1.325 0.000 1.023) 1.674 8.464 ( 0.161 0.000 -0.069) 0.175 8.466 ( 0.019 0.000 0.003) 0.019 ======================= Grid point 124 (57/72) ======================= q-point: (-0.50 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -2.012 0.000 -2.247) 3.016 0.506 ( 2.012 0.000 2.247) 3.016 0.661 ( -3.704 0.000 -0.167) 3.707 0.661 ( 3.704 0.000 0.167) 3.707 0.852 ( -6.330 0.000 -1.914) 6.613 0.852 ( 6.330 0.000 1.914) 6.613 0.924 ( -0.176 0.000 -0.725) 0.746 0.924 ( 0.176 0.000 0.725) 0.746 1.018 ( -2.862 0.000 -1.703) 3.331 1.018 ( 2.862 0.000 1.703) 3.331 1.027 ( -0.200 0.000 -4.697) 4.701 1.027 ( 0.200 0.000 4.697) 4.701 1.170 ( -1.951 0.000 -3.389) 3.910 1.170 ( 1.951 0.000 3.389) 3.910 1.269 ( -2.692 0.000 0.424) 2.725 1.269 ( 2.692 0.000 -0.424) 2.725 1.380 ( -0.932 0.000 -1.562) 1.819 1.380 ( 0.932 0.000 1.562) 1.819 1.482 ( -7.112 0.000 0.376) 7.122 1.482 ( 7.112 0.000 -0.376) 7.122 1.557 ( -2.918 0.000 0.720) 3.005 1.557 ( 2.918 0.000 -0.720) 3.005 1.596 ( -3.322 0.000 -1.694) 3.729 1.596 ( 3.322 0.000 1.694) 3.729 1.632 ( -1.479 0.000 -1.488) 2.098 1.632 ( 1.479 0.000 1.488) 2.098 1.746 ( -1.212 0.000 0.174) 1.224 1.746 ( 1.212 0.000 -0.174) 1.224 1.799 ( -0.905 0.000 0.122) 0.914 1.799 ( 0.905 0.000 -0.122) 0.914 1.929 ( -0.329 0.000 -0.407) 0.523 1.929 ( 0.329 0.000 0.407) 0.523 1.990 ( 2.669 0.000 -2.363) 3.565 1.990 ( -2.669 0.000 2.363) 3.565 2.119 ( 1.918 0.000 -1.601) 2.499 2.119 ( -1.918 0.000 1.601) 2.499 2.247 ( -3.617 0.000 -1.012) 3.755 2.247 ( 3.617 0.000 1.012) 3.755 2.371 ( -0.437 0.000 -0.692) 0.818 2.371 ( 0.437 0.000 0.692) 0.818 2.382 ( -1.191 0.000 -3.374) 3.578 2.382 ( 1.191 0.000 3.374) 3.578 2.564 ( -2.971 0.000 -1.981) 3.571 2.564 ( 2.971 0.000 1.981) 3.571 2.842 ( 5.357 0.000 -2.819) 6.054 2.842 ( -5.357 0.000 2.819) 6.054 3.486 ( 0.328 0.000 -1.110) 1.158 3.486 ( -0.328 0.000 1.110) 1.158 4.370 ( -0.916 0.000 -3.228) 3.356 4.370 ( 0.916 0.000 3.228) 3.356 5.591 ( 0.585 0.000 -2.452) 2.521 5.591 ( -0.585 0.000 2.452) 2.521 5.799 ( -1.878 0.000 -0.975) 2.116 5.799 ( 1.878 0.000 0.975) 2.116 5.956 ( 0.485 0.000 -2.796) 2.838 5.956 ( -0.485 0.000 2.796) 2.838 6.168 ( 2.242 0.000 -1.139) 2.515 6.168 ( -2.242 0.000 1.139) 2.515 8.466 ( -0.087 0.000 0.015) 0.089 8.466 ( 0.087 0.000 -0.015) 0.089 ======================= Grid point 129 (58/72) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( -1.051 2.390 -1.466) 2.995 0.354 ( 1.051 2.390 1.466) 2.995 0.512 ( 1.287 -0.965 -6.004) 6.216 0.512 ( -1.287 -0.965 6.004) 6.216 0.795 ( 1.740 5.076 -6.286) 8.265 0.795 ( -1.740 5.076 6.286) 8.265 0.826 ( -1.008 3.401 -1.752) 3.956 0.826 ( 1.008 3.401 1.752) 3.956 1.011 ( 0.638 -1.931 -1.476) 2.513 1.011 ( -0.638 -1.931 1.476) 2.513 1.105 ( -0.607 -0.763 -0.273) 1.013 1.105 ( 0.607 -0.763 0.273) 1.013 1.228 ( 1.036 -4.327 -2.384) 5.047 1.228 ( -1.036 -4.327 2.384) 5.047 1.286 ( -2.018 -0.320 -1.521) 2.547 1.286 ( 2.018 -0.320 1.521) 2.547 1.348 ( 0.370 2.774 -1.438) 3.146 1.348 ( -0.370 2.774 1.438) 3.146 1.433 ( -4.189 -0.975 -0.556) 4.337 1.433 ( 4.189 -0.975 0.556) 4.337 1.561 ( -2.884 1.403 -0.799) 3.306 1.561 ( 2.884 1.403 0.799) 3.306 1.615 ( -1.533 3.726 -1.097) 4.176 1.615 ( 1.533 3.726 1.097) 4.176 1.687 ( -0.304 -0.266 -2.073) 2.112 1.687 ( 0.304 -0.266 2.073) 2.112 1.799 ( 0.472 1.022 -2.368) 2.622 1.799 ( -0.472 1.022 2.368) 2.622 1.821 ( -0.612 -0.471 -0.455) 0.896 1.821 ( 0.612 -0.471 0.455) 0.896 1.963 ( -1.239 -2.935 -0.878) 3.304 1.963 ( 1.239 -2.935 0.878) 3.304 2.054 ( 0.674 -1.716 -1.868) 2.624 2.054 ( -0.674 -1.716 1.868) 2.624 2.140 ( -2.378 1.171 -1.017) 2.839 2.140 ( 2.378 1.171 1.017) 2.839 2.220 ( 0.740 0.737 -3.925) 4.062 2.220 ( -0.740 0.737 3.925) 4.062 2.297 ( -2.750 0.938 -1.697) 3.365 2.297 ( 2.750 0.938 1.697) 3.365 2.395 ( 0.231 -0.127 -2.480) 2.494 2.395 ( -0.231 -0.127 2.480) 2.494 2.509 ( 3.430 -1.848 -2.033) 4.395 2.509 ( -3.430 -1.848 2.033) 4.395 2.647 ( 1.816 -1.342 -1.349) 2.630 2.647 ( -1.816 -1.342 1.349) 2.630 3.519 ( -1.113 -0.048 -0.126) 1.121 3.519 ( 1.113 -0.048 0.126) 1.121 4.409 ( -1.177 0.469 -1.855) 2.247 4.409 ( 1.177 0.469 1.855) 2.247 5.560 ( 1.207 1.080 -1.597) 2.275 5.560 ( -1.207 1.080 1.597) 2.275 5.787 ( -0.232 -0.052 -2.565) 2.576 5.787 ( 0.232 -0.052 2.565) 2.576 5.921 ( 2.997 -2.368 -1.547) 4.121 5.921 ( -2.997 -2.368 1.547) 4.121 6.172 ( -0.790 1.990 -2.192) 3.065 6.172 ( 0.790 1.990 2.192) 3.065 8.462 ( 0.018 0.111 -0.096) 0.148 8.462 ( -0.018 0.111 0.096) 0.148 ======================= Grid point 131 (59/72) ======================= q-point: ( 0.12 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 7.369 3.417 -3.686) 8.920 0.430 ( 8.949 0.631 -5.742) 10.651 0.516 ( 2.757 0.616 0.171) 2.830 0.607 ( 2.941 -0.808 7.206) 7.825 0.761 ( 4.211 6.625 -7.844) 11.097 0.817 ( -1.691 1.477 2.621) 3.451 0.823 ( -0.663 2.962 4.425) 5.366 0.881 ( 0.078 3.541 5.601) 6.627 0.979 ( -2.605 -3.107 0.496) 4.085 1.012 ( -0.638 -1.047 -0.069) 1.228 1.084 ( -2.214 -1.081 1.842) 3.076 1.144 ( 1.245 -3.500 1.500) 4.006 1.172 ( -2.500 -1.020 -3.737) 4.610 1.229 ( 0.124 0.083 2.253) 2.258 1.269 ( 2.055 1.136 -4.031) 4.665 1.311 ( -3.410 0.869 0.742) 3.596 1.337 ( 1.502 -4.519 -0.795) 4.828 1.364 ( -1.226 2.948 3.271) 4.571 1.391 ( -0.916 1.316 -0.243) 1.622 1.506 ( 0.724 -1.251 -0.715) 1.613 1.517 ( 1.399 -0.441 0.482) 1.544 1.561 ( -1.268 3.873 -0.776) 4.148 1.613 ( -0.990 -1.435 -1.305) 2.177 1.628 ( 2.564 2.333 0.557) 3.511 1.682 ( 0.585 1.233 0.490) 1.450 1.718 ( -0.948 0.238 1.989) 2.216 1.777 ( -0.600 -0.280 -1.282) 1.443 1.792 ( -0.634 0.490 -0.928) 1.226 1.830 ( 2.144 -0.449 0.332) 2.215 1.859 ( 0.578 1.703 1.223) 2.175 1.891 ( -4.019 -3.050 -0.851) 5.117 1.951 ( -1.842 -1.562 0.214) 2.424 2.001 ( -2.859 -2.967 -2.302) 4.720 2.049 ( -0.225 -0.164 -0.015) 0.279 2.116 ( -0.524 -0.043 -0.812) 0.967 2.168 ( 0.183 1.398 -0.843) 1.642 2.225 ( -2.753 0.026 -1.671) 3.221 2.261 ( 3.100 1.816 0.912) 3.707 2.269 ( 2.986 1.607 2.268) 4.079 2.336 ( 1.031 2.000 -1.228) 2.563 2.378 ( 0.426 -1.417 0.282) 1.507 2.380 ( -3.436 -0.832 1.241) 3.747 2.464 ( -2.144 1.089 0.108) 2.407 2.575 ( 2.684 -1.886 1.863) 3.773 2.658 ( 4.192 -3.624 -0.870) 5.610 2.729 ( 5.475 -1.592 1.632) 5.931 3.499 ( -0.899 0.211 -0.181) 0.941 3.530 ( 0.378 -0.378 -0.665) 0.853 4.354 ( -2.282 1.062 -1.453) 2.906 4.443 ( 0.992 0.370 -0.003) 1.058 5.559 ( -0.908 1.147 1.532) 2.118 5.568 ( 1.783 1.132 -1.377) 2.521 5.762 ( 0.124 0.584 -1.870) 1.963 5.821 ( 0.292 -0.731 2.569) 2.687 5.896 ( -1.517 -1.572 1.864) 2.872 5.989 ( 5.346 -4.232 -0.966) 6.887 6.120 ( -2.780 1.827 -1.197) 3.535 6.207 ( 0.406 1.956 1.439) 2.462 8.461 ( 0.112 0.078 -0.124) 0.184 8.463 ( 0.084 0.096 0.068) 0.145 ======================= Grid point 132 (60/72) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 4.773 4.129 -5.960) 8.680 0.511 ( 8.022 1.237 -5.160) 9.618 0.580 ( 3.205 2.059 1.372) 4.049 0.729 ( 1.890 -1.093 5.895) 6.287 0.777 ( 3.593 1.840 -3.135) 5.111 0.812 ( 0.530 0.557 0.673) 1.022 0.879 ( 1.800 1.848 2.222) 3.404 0.925 ( -3.686 -2.463 -1.593) 4.710 0.935 ( -0.028 3.411 5.821) 6.747 1.028 ( -1.413 -1.469 2.801) 3.464 1.044 ( -1.139 -2.083 0.094) 2.376 1.117 ( -0.182 -1.531 -0.812) 1.742 1.163 ( -0.987 -2.614 -0.736) 2.890 1.205 ( -3.674 2.622 -2.724) 5.272 1.273 ( -0.061 -0.547 1.311) 1.422 1.291 ( 2.927 1.156 -1.734) 3.593 1.352 ( -2.003 -0.050 -1.378) 2.432 1.365 ( 1.673 -2.166 0.561) 2.794 1.390 ( -0.202 2.634 3.924) 4.730 1.468 ( -0.693 -0.230 -2.665) 2.763 1.506 ( -1.588 -1.418 -2.890) 3.590 1.563 ( 0.533 0.998 1.367) 1.775 1.627 ( 2.215 -0.513 1.102) 2.527 1.670 ( -1.501 -0.267 2.061) 2.564 1.683 ( 0.303 0.268 -1.342) 1.402 1.710 ( 0.218 0.557 0.486) 0.771 1.735 ( -2.015 0.428 -1.171) 2.370 1.797 ( -0.143 -0.813 -1.671) 1.864 1.815 ( -1.294 0.224 -0.691) 1.484 1.852 ( -1.450 -2.807 0.803) 3.260 1.879 ( -1.271 -0.454 0.234) 1.370 1.919 ( 1.812 0.396 -1.929) 2.676 1.990 ( 2.502 -0.670 1.650) 3.071 2.032 ( -2.359 2.095 -1.235) 3.388 2.106 ( 0.813 0.314 -0.220) 0.899 2.139 ( -2.555 3.270 0.290) 4.160 2.196 ( 1.421 -1.922 -0.869) 2.543 2.287 ( -0.847 0.643 2.040) 2.301 2.296 ( -3.561 1.162 -1.125) 3.911 2.334 ( 1.432 0.170 0.781) 1.640 2.391 ( 1.817 -1.616 -1.135) 2.683 2.410 ( 2.922 0.383 2.681) 3.984 2.445 ( -0.460 1.976 0.234) 2.042 2.619 ( 0.428 -1.259 1.640) 2.111 2.711 ( 4.905 -3.056 -3.733) 6.880 2.838 ( 1.050 -3.378 6.016) 6.979 3.488 ( -0.507 0.213 0.160) 0.573 3.518 ( -0.376 -0.363 -1.327) 1.426 4.320 ( -0.554 1.485 0.068) 1.587 4.443 ( -0.169 0.201 -1.106) 1.137 5.565 ( -0.342 1.202 1.687) 2.099 5.589 ( 2.319 1.047 -1.287) 2.852 5.755 ( 0.858 0.878 -0.811) 1.472 5.842 ( -0.637 -1.197 1.470) 2.000 5.902 ( -0.391 -1.125 2.162) 2.468 6.035 ( 0.613 -3.831 -3.917) 5.513 6.080 ( 0.605 1.306 1.436) 2.033 6.212 ( -0.896 0.967 0.489) 1.406 8.463 ( 0.169 0.052 -0.115) 0.211 8.465 ( 0.108 0.056 0.041) 0.129 ======================= Grid point 133 (61/72) ======================= q-point: ( 0.38 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 3.542 2.473 -1.465) 4.561 0.569 ( 2.515 3.487 -0.797) 4.372 0.627 ( 2.312 1.445 -2.569) 3.746 0.738 ( -3.915 0.272 -0.927) 4.032 0.781 ( 1.381 -1.528 -0.240) 2.073 0.862 ( 2.626 -1.330 2.002) 3.560 0.873 ( -0.758 -2.216 2.281) 3.270 0.946 ( 3.299 -0.767 0.139) 3.390 0.985 ( 0.628 -0.429 0.099) 0.767 1.026 ( 3.428 3.157 -0.029) 4.660 1.041 ( -4.926 1.905 -1.285) 5.436 1.085 ( -3.252 -0.446 1.358) 3.552 1.116 ( -2.961 -2.610 0.501) 3.978 1.163 ( 1.186 -2.384 0.724) 2.759 1.267 ( -0.484 0.203 -0.571) 0.775 1.285 ( -1.896 -3.098 -2.313) 4.306 1.316 ( 0.785 0.532 -1.698) 1.945 1.390 ( -0.354 -1.136 -0.945) 1.519 1.439 ( 3.133 0.631 0.369) 3.217 1.458 ( 2.815 -0.116 -1.785) 3.335 1.509 ( 2.648 0.411 1.604) 3.123 1.566 ( -1.501 -0.798 1.468) 2.246 1.611 ( -2.986 -0.457 -0.243) 3.030 1.656 ( -1.670 -0.155 -0.316) 1.706 1.663 ( -2.914 0.596 -0.877) 3.101 1.710 ( 0.147 0.874 -1.504) 1.746 1.728 ( 1.494 1.398 1.957) 2.832 1.751 ( -0.723 -0.854 -0.939) 1.461 1.800 ( -1.960 -0.892 0.291) 2.173 1.826 ( -0.943 -0.491 -0.556) 1.200 1.902 ( 2.676 2.143 1.247) 3.648 1.949 ( 0.804 2.309 -1.448) 2.842 1.985 ( 3.139 1.562 -1.506) 3.816 2.051 ( -2.701 1.909 1.838) 3.784 2.113 ( 0.773 0.494 1.317) 1.605 2.131 ( -0.027 0.670 1.204) 1.378 2.195 ( -0.412 -0.288 -1.816) 1.885 2.253 ( -0.067 -1.979 0.286) 2.001 2.295 ( -0.414 -1.922 1.797) 2.664 2.357 ( 0.600 -0.099 1.551) 1.666 2.395 ( -2.191 -1.069 -0.257) 2.451 2.414 ( 0.822 -0.607 -2.244) 2.466 2.503 ( 3.206 2.067 2.224) 4.416 2.618 ( -0.915 -0.116 -1.111) 1.444 2.758 ( 5.028 -2.700 -2.430) 6.203 2.866 ( -3.899 -2.720 4.146) 6.308 3.485 ( -0.411 0.157 0.633) 0.770 3.498 ( -0.163 -0.107 -1.328) 1.342 4.335 ( 0.572 1.063 2.164) 2.478 4.417 ( -0.768 0.145 -2.152) 2.290 5.582 ( -0.009 1.097 1.928) 2.218 5.607 ( 1.552 0.894 -1.755) 2.508 5.772 ( 1.443 0.842 0.179) 1.680 5.831 ( -1.406 -0.651 0.015) 1.550 5.924 ( -0.518 -0.990 2.998) 3.199 5.983 ( -0.575 -0.840 -3.616) 3.756 6.124 ( 2.233 -0.744 0.604) 2.430 6.193 ( -1.428 0.100 -0.211) 1.447 8.464 ( 0.160 0.051 -0.058) 0.178 8.467 ( 0.024 0.053 -0.000) 0.058 ======================= Grid point 134 (62/72) ======================= q-point: (-0.50 0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( -3.318 2.381 -2.812) 4.958 0.531 ( 3.318 2.381 2.812) 4.958 0.657 ( -1.234 -0.089 -1.382) 1.854 0.657 ( 1.234 -0.089 1.382) 1.854 0.865 ( -6.429 -0.313 -0.465) 6.453 0.865 ( 6.429 -0.313 0.465) 6.453 0.906 ( -0.686 -0.886 -1.814) 2.132 0.906 ( 0.686 -0.886 1.814) 2.132 1.012 ( -0.842 -0.033 -2.692) 2.821 1.012 ( 0.842 -0.033 2.692) 2.821 1.038 ( -0.186 -0.295 -2.331) 2.357 1.038 ( 0.186 -0.295 2.331) 2.357 1.148 ( -1.582 -0.391 -4.178) 4.485 1.148 ( 1.582 -0.391 4.178) 4.485 1.260 ( 1.626 -2.055 -2.148) 3.389 1.260 ( -1.626 -2.055 2.148) 3.389 1.333 ( -2.694 -1.817 -0.831) 3.354 1.333 ( 2.694 -1.817 0.831) 3.354 1.502 ( 2.693 0.084 -1.046) 2.890 1.502 ( -2.693 0.084 1.046) 2.890 1.532 ( -2.975 -1.689 -0.759) 3.504 1.532 ( 2.975 -1.689 0.759) 3.504 1.616 ( -0.849 1.031 -0.765) 1.539 1.616 ( 0.849 1.031 0.765) 1.539 1.654 ( -2.944 2.204 -2.145) 4.257 1.654 ( 2.944 2.204 2.145) 4.257 1.759 ( -1.652 0.704 -0.953) 2.033 1.759 ( 1.652 0.704 0.953) 2.033 1.794 ( -1.503 0.234 -0.677) 1.665 1.794 ( 1.503 0.234 0.677) 1.665 1.958 ( 0.679 1.959 -0.946) 2.279 1.958 ( -0.679 1.959 0.946) 2.279 2.006 ( 1.121 1.860 -1.965) 2.929 2.006 ( -1.121 1.860 1.965) 2.929 2.122 ( -2.140 0.307 0.641) 2.255 2.122 ( 2.140 0.307 -0.641) 2.255 2.230 ( -3.134 -1.289 -0.756) 3.472 2.230 ( 3.134 -1.289 0.756) 3.472 2.332 ( -2.798 -2.673 -1.313) 4.086 2.332 ( 2.798 -2.673 1.313) 4.086 2.394 ( 0.088 -0.179 -3.217) 3.223 2.394 ( -0.088 -0.179 3.217) 3.223 2.572 ( -2.064 0.956 -2.276) 3.218 2.572 ( 2.064 0.956 2.276) 3.218 2.820 ( 3.125 -2.229 -2.429) 4.543 2.820 ( -3.125 -2.229 2.429) 4.543 3.487 ( 0.352 0.069 -1.031) 1.092 3.487 ( -0.352 0.069 1.031) 1.092 4.376 ( -0.901 0.490 -2.789) 2.972 4.376 ( 0.901 0.490 2.789) 2.972 5.602 ( 0.618 0.921 -2.291) 2.545 5.602 ( -0.618 0.921 2.291) 2.545 5.802 ( -1.614 0.346 -0.547) 1.739 5.802 ( 1.614 0.346 0.547) 1.739 5.947 ( 0.548 -0.915 -3.289) 3.457 5.947 ( -0.548 -0.915 3.289) 3.457 6.163 ( -0.445 -0.369 -1.368) 1.485 6.163 ( 0.445 -0.369 1.368) 1.485 8.466 ( -0.084 0.056 0.003) 0.101 8.466 ( 0.084 0.056 -0.003) 0.101 ======================= Grid point 139 (63/72) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 0.278 -1.196 -4.826) 4.980 0.381 ( -0.278 -1.196 4.826) 4.980 0.538 ( -1.620 4.131 -4.378) 6.233 0.538 ( 1.620 4.131 4.378) 6.233 0.861 ( -0.392 2.326 -1.895) 3.025 0.861 ( 0.392 2.326 1.895) 3.025 0.897 ( 0.258 1.428 -1.000) 1.763 0.897 ( -0.258 1.428 1.000) 1.763 0.966 ( -3.053 -2.160 -1.142) 3.911 0.966 ( 3.053 -2.160 1.142) 3.911 1.036 ( 0.848 -4.856 -4.374) 6.590 1.036 ( -0.848 -4.856 4.374) 6.590 1.218 ( -0.550 3.156 -1.922) 3.736 1.218 ( 0.550 3.156 1.922) 3.736 1.282 ( -1.043 -0.336 -2.632) 2.851 1.282 ( 1.043 -0.336 2.632) 2.851 1.406 ( -1.387 2.269 -2.085) 3.379 1.406 ( 1.387 2.269 2.085) 3.379 1.453 ( 0.308 2.980 -1.587) 3.390 1.453 ( -0.308 2.980 1.587) 3.390 1.559 ( -2.446 -1.190 -1.395) 3.057 1.559 ( 2.446 -1.190 1.395) 3.057 1.634 ( 1.007 -1.869 -2.237) 3.084 1.634 ( -1.007 -1.869 2.237) 3.084 1.707 ( -0.020 1.473 -1.509) 2.109 1.707 ( 0.020 1.473 1.509) 2.109 1.792 ( 0.550 -1.425 -1.912) 2.448 1.792 ( -0.550 -1.425 1.912) 2.448 1.848 ( -2.711 2.249 -2.257) 4.183 1.848 ( 2.711 2.249 2.257) 4.183 1.926 ( -3.780 0.245 -0.113) 3.790 1.926 ( 3.780 0.245 0.113) 3.790 2.020 ( -0.739 -1.875 -3.076) 3.677 2.020 ( 0.739 -1.875 3.076) 3.677 2.160 ( -1.939 0.542 -1.198) 2.343 2.160 ( 1.939 0.542 1.198) 2.343 2.233 ( 0.189 0.748 -3.639) 3.720 2.233 ( -0.189 0.748 3.639) 3.720 2.303 ( -2.188 -0.514 -0.540) 2.312 2.303 ( 2.188 -0.514 0.540) 2.312 2.400 ( -0.030 0.806 -1.561) 1.757 2.400 ( 0.030 0.806 1.561) 1.757 2.469 ( 1.332 -1.960 -2.555) 3.485 2.469 ( -1.332 -1.960 2.555) 3.485 2.615 ( -2.068 -1.581 -0.630) 2.678 2.615 ( 2.068 -1.581 0.630) 2.678 3.517 ( -0.585 -0.139 0.018) 0.602 3.517 ( 0.585 -0.139 -0.018) 0.602 4.418 ( -0.718 0.360 -1.510) 1.710 4.418 ( 0.718 0.360 1.510) 1.710 5.585 ( 0.833 1.196 -1.091) 1.820 5.585 ( -0.833 1.196 1.091) 1.820 5.789 ( 0.225 0.229 -1.591) 1.623 5.789 ( -0.225 0.229 1.591) 1.623 5.874 ( 2.470 -2.058 -1.648) 3.613 5.874 ( -2.470 -2.058 1.648) 3.613 6.204 ( -0.772 1.107 -1.355) 1.913 6.204 ( 0.772 1.107 1.355) 1.913 8.464 ( -0.009 0.073 -0.061) 0.095 8.464 ( 0.009 0.073 0.061) 0.095 ======================= Grid point 141 (64/72) ======================= q-point: ( 0.12 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 5.933 0.073 0.696) 5.975 0.483 ( 1.716 -2.666 4.702) 5.671 0.513 ( 5.407 6.255 -1.289) 8.368 0.644 ( 5.023 2.631 2.904) 6.370 0.829 ( -1.511 0.472 -1.451) 2.147 0.856 ( -1.386 2.699 1.800) 3.528 0.874 ( -3.474 -1.188 1.640) 4.021 0.912 ( 1.088 1.995 -2.180) 3.149 0.951 ( 1.399 0.174 2.397) 2.780 0.983 ( -1.393 -2.979 0.348) 3.307 1.040 ( 1.758 -2.117 -0.263) 2.765 1.072 ( -0.957 -1.957 2.894) 3.622 1.201 ( 0.999 0.175 -2.320) 2.532 1.227 ( 0.280 0.255 -3.841) 3.860 1.253 ( 0.447 1.373 1.402) 2.013 1.293 ( -0.471 -0.798 -0.278) 0.968 1.362 ( -1.391 2.684 -1.187) 3.248 1.410 ( -3.131 0.951 0.598) 3.326 1.444 ( -0.299 3.907 0.938) 4.029 1.469 ( 0.694 -0.487 -0.435) 0.953 1.506 ( -3.432 -1.744 0.292) 3.860 1.580 ( -0.668 -0.141 0.193) 0.710 1.634 ( 2.783 0.969 -2.629) 3.949 1.647 ( -0.048 -0.652 1.543) 1.676 1.705 ( -0.654 0.614 0.852) 1.237 1.735 ( 0.506 1.473 1.786) 2.370 1.757 ( -2.556 -1.153 -0.751) 2.903 1.809 ( 0.596 0.856 -1.204) 1.592 1.819 ( 2.900 -0.107 0.648) 2.974 1.848 ( -3.555 -0.291 -0.581) 3.614 1.889 ( -0.715 -0.206 -0.244) 0.783 1.936 ( -3.048 1.557 -0.071) 3.424 1.944 ( -1.225 -2.822 -3.395) 4.582 2.046 ( 0.388 -1.152 1.488) 1.922 2.124 ( -0.546 1.248 -0.927) 1.648 2.178 ( -0.883 -0.541 -1.072) 1.491 2.232 ( 0.714 0.527 -1.045) 1.371 2.277 ( 3.281 -0.411 0.714) 3.383 2.299 ( 0.357 1.404 1.607) 2.163 2.341 ( 1.214 -1.052 -0.053) 1.607 2.373 ( -2.106 1.519 0.820) 2.723 2.396 ( -0.065 2.228 0.274) 2.246 2.473 ( -0.147 -0.829 1.011) 1.316 2.543 ( 5.636 -2.737 1.159) 6.372 2.582 ( 0.082 -1.520 0.028) 1.523 2.681 ( 3.836 -3.047 0.590) 4.934 3.504 ( -0.728 0.253 -0.162) 0.788 3.521 ( 0.106 -0.559 -0.646) 0.861 4.382 ( -1.347 1.653 -1.179) 2.437 4.439 ( 0.179 -0.815 0.386) 0.919 5.586 ( -0.435 1.371 1.114) 1.819 5.593 ( 1.249 1.138 -0.604) 1.794 5.777 ( 0.139 0.915 -0.893) 1.287 5.805 ( 0.008 -0.684 1.571) 1.714 5.866 ( -0.350 -1.120 1.200) 1.678 5.911 ( 3.977 -3.271 -1.990) 5.520 6.167 ( -2.100 2.356 -0.563) 3.206 6.222 ( -0.393 -0.163 0.935) 1.027 8.463 ( 0.082 0.086 -0.112) 0.163 8.465 ( 0.078 0.044 0.006) 0.090 ======================= Grid point 142 (65/72) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 3.409 1.586 -2.641) 4.595 0.543 ( 2.475 0.054 3.175) 4.026 0.630 ( 5.149 3.912 1.024) 6.547 0.741 ( 2.515 0.766 2.509) 3.635 0.797 ( 0.538 1.563 -0.005) 1.653 0.845 ( -1.869 -0.212 0.696) 2.006 0.859 ( -1.610 0.253 -3.497) 3.858 0.901 ( 0.014 -0.750 3.510) 3.589 0.956 ( -2.371 -1.314 0.206) 2.719 0.988 ( 0.551 -2.996 -0.827) 3.156 1.049 ( -0.256 -1.870 -0.266) 1.906 1.079 ( 0.363 4.888 3.818) 6.213 1.160 ( -2.827 -2.270 -2.975) 4.690 1.213 ( 0.549 0.955 -2.313) 2.562 1.258 ( -0.434 -1.552 -0.346) 1.648 1.305 ( 2.865 -0.958 -2.258) 3.772 1.339 ( -2.118 1.386 2.239) 3.379 1.361 ( -0.960 0.788 -1.094) 1.655 1.421 ( -3.727 -3.534 1.112) 5.255 1.446 ( -0.481 -2.131 -2.518) 3.334 1.496 ( 0.802 4.749 3.300) 5.838 1.587 ( 0.217 1.804 -1.392) 2.289 1.643 ( 0.251 1.352 0.589) 1.496 1.662 ( -0.102 0.227 0.082) 0.262 1.684 ( -1.292 -0.843 -0.613) 1.660 1.719 ( -0.485 -0.968 -1.026) 1.492 1.733 ( -0.603 0.291 -0.147) 0.685 1.768 ( -2.898 -1.371 -2.714) 4.201 1.824 ( 1.240 0.986 -1.861) 2.444 1.853 ( -3.232 2.150 1.916) 4.329 1.883 ( 1.108 1.478 2.355) 2.993 1.926 ( 5.280 -0.491 0.452) 5.322 1.963 ( 2.590 -1.834 1.319) 3.437 2.037 ( -1.665 -1.960 0.165) 2.577 2.126 ( 1.216 1.305 -0.507) 1.855 2.156 ( -0.620 -1.392 -0.733) 1.691 2.211 ( -1.124 3.120 -0.969) 3.455 2.287 ( -2.037 -0.134 -0.211) 2.052 2.316 ( -3.296 0.506 0.660) 3.399 2.331 ( 0.042 -0.312 0.798) 0.858 2.363 ( 1.978 -0.279 -1.292) 2.379 2.421 ( -1.217 0.209 0.880) 1.516 2.500 ( 2.905 2.706 1.835) 4.374 2.600 ( 1.433 0.262 1.097) 1.824 2.634 ( 5.458 -4.215 -2.924) 7.491 2.752 ( 1.332 -4.896 3.952) 6.431 3.493 ( -0.511 0.282 0.053) 0.586 3.509 ( -0.318 -0.515 -0.968) 1.142 4.358 ( -0.569 2.142 -0.108) 2.219 4.434 ( -0.595 -1.165 -0.449) 1.383 5.595 ( 0.017 1.531 1.110) 1.892 5.612 ( 1.579 0.925 -0.581) 1.920 5.778 ( 0.604 1.242 -0.103) 1.385 5.818 ( -0.470 -1.106 1.339) 1.799 5.882 ( 0.532 -0.611 1.165) 1.419 5.947 ( 3.091 -3.865 -2.933) 5.753 6.133 ( -1.385 2.857 0.280) 3.187 6.212 ( -1.344 -0.810 0.121) 1.574 8.464 ( 0.150 0.089 -0.096) 0.199 8.466 ( 0.111 0.013 -0.005) 0.112 ======================= Grid point 143 (66/72) ======================= q-point: ( 0.38 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 2.258 2.693 -0.893) 3.626 0.601 ( 2.322 -0.450 0.235) 2.377 0.696 ( -1.580 3.644 1.322) 4.186 0.741 ( -0.452 -1.737 -4.996) 5.308 0.758 ( -2.427 1.508 1.321) 3.148 0.827 ( 0.739 -0.086 0.987) 1.236 0.857 ( 1.637 1.283 1.549) 2.593 0.941 ( 0.135 -0.004 0.642) 0.656 0.955 ( 1.203 -2.942 0.920) 3.309 0.984 ( 1.292 -4.437 -1.942) 5.013 1.037 ( -1.320 -4.475 1.829) 5.011 1.065 ( -4.278 -1.100 -1.565) 4.686 1.149 ( 1.418 1.878 2.091) 3.148 1.159 ( -1.258 4.633 -3.156) 5.745 1.242 ( -1.451 -2.083 -0.338) 2.561 1.276 ( -2.016 1.326 -1.550) 2.868 1.334 ( 1.304 1.288 -2.503) 3.103 1.374 ( -0.257 0.079 1.106) 1.138 1.425 ( 2.207 -3.722 0.367) 4.343 1.433 ( 0.732 -1.736 0.408) 1.928 1.490 ( -2.251 0.344 -0.188) 2.285 1.573 ( -3.497 -1.492 0.729) 3.871 1.627 ( 1.842 3.116 0.519) 3.657 1.652 ( -0.619 0.705 -1.126) 1.466 1.679 ( -1.467 0.930 -0.299) 1.762 1.720 ( 2.244 0.158 -0.815) 2.393 1.734 ( 0.475 -0.492 -0.597) 0.908 1.748 ( 1.572 -1.008 0.230) 1.881 1.806 ( -1.650 1.466 0.528) 2.269 1.832 ( -1.125 0.878 0.591) 1.544 1.952 ( 2.823 2.940 2.623) 4.847 1.977 ( -0.590 0.546 0.079) 0.808 2.012 ( 4.913 1.138 0.001) 5.043 2.089 ( 3.295 0.203 1.449) 3.605 2.127 ( -0.735 0.718 -0.375) 1.093 2.130 ( -0.762 -0.718 0.246) 1.075 2.203 ( 0.726 0.772 -0.782) 1.317 2.224 ( -3.728 0.169 -0.603) 3.780 2.264 ( -2.300 -0.403 0.067) 2.336 2.344 ( -1.021 -2.123 1.950) 3.059 2.362 ( -2.785 -1.329 -0.813) 3.191 2.386 ( 0.642 -1.635 -2.085) 2.726 2.568 ( 2.252 3.939 1.518) 4.784 2.621 ( 0.539 0.755 -0.821) 1.239 2.693 ( 5.474 -3.386 -2.153) 6.787 2.786 ( -2.438 -4.984 3.782) 6.714 3.488 ( -0.390 0.142 0.368) 0.555 3.495 ( -0.133 -0.194 -0.817) 0.851 4.362 ( 0.243 1.547 1.159) 1.948 4.413 ( -0.801 -0.655 -1.142) 1.541 5.609 ( 0.190 1.357 1.109) 1.762 5.625 ( 0.991 0.733 -1.031) 1.607 5.794 ( 1.058 1.248 0.349) 1.673 5.820 ( -0.683 -0.371 0.983) 1.253 5.902 ( -0.022 -0.883 1.790) 1.996 5.944 ( 1.094 -2.549 -3.612) 4.554 6.134 ( 0.516 1.416 0.881) 1.746 6.187 ( -1.340 -0.723 -0.534) 1.613 8.466 ( 0.143 0.082 -0.039) 0.169 8.468 ( 0.048 0.017 -0.010) 0.052 ======================= Grid point 144 (67/72) ======================= q-point: (-0.50 0.33 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( -2.092 0.968 -3.679) 4.342 0.574 ( 2.092 0.968 3.679) 4.342 0.677 ( -1.777 2.434 -2.527) 3.933 0.677 ( 1.777 2.434 2.527) 3.933 0.824 ( -1.429 -2.465 -3.760) 4.718 0.824 ( 1.429 -2.465 3.760) 4.718 0.912 ( -1.080 1.468 -4.488) 4.843 0.912 ( 1.080 1.468 4.488) 4.843 0.960 ( -0.102 -4.319 -0.780) 4.390 0.960 ( 0.102 -4.319 0.780) 4.390 1.033 ( 1.237 -1.250 -1.952) 2.628 1.033 ( -1.237 -1.250 1.952) 2.628 1.160 ( -1.738 -0.528 -2.981) 3.491 1.160 ( 1.738 -0.528 2.981) 3.491 1.232 ( -1.180 2.058 -2.146) 3.199 1.232 ( 1.180 2.058 2.146) 3.199 1.342 ( 0.672 1.921 -1.296) 2.413 1.342 ( -0.672 1.921 1.296) 2.413 1.463 ( 0.741 -3.174 -1.917) 3.781 1.463 ( -0.741 -3.174 1.917) 3.781 1.501 ( -3.811 -1.694 -0.094) 4.172 1.501 ( 3.811 -1.694 0.094) 4.172 1.636 ( -0.497 1.242 -0.813) 1.565 1.636 ( 0.497 1.242 0.813) 1.565 1.702 ( -1.727 2.083 -2.634) 3.776 1.702 ( 1.727 2.083 2.634) 3.776 1.757 ( -1.490 -0.735 -0.081) 1.663 1.757 ( 1.490 -0.735 0.081) 1.663 1.809 ( 0.139 0.496 -0.684) 0.856 1.809 ( -0.139 0.496 0.684) 0.856 1.997 ( -1.296 2.360 -0.399) 2.722 1.997 ( 1.296 2.360 0.399) 2.722 2.063 ( -2.255 3.274 -1.271) 4.174 2.063 ( 2.255 3.274 1.271) 4.174 2.130 ( -1.981 0.414 -1.228) 2.367 2.130 ( 1.981 0.414 1.228) 2.367 2.213 ( -2.357 -0.405 -0.377) 2.421 2.213 ( 2.357 -0.405 0.377) 2.421 2.268 ( -4.010 -3.583 -1.013) 5.472 2.268 ( 4.010 -3.583 1.013) 5.472 2.371 ( 0.182 -1.741 -2.389) 2.962 2.371 ( -0.182 -1.741 2.389) 2.962 2.607 ( 0.475 2.476 -2.417) 3.493 2.607 ( -0.475 2.476 2.417) 3.493 2.757 ( 3.196 -3.807 -2.451) 5.542 2.757 ( -3.196 -3.807 2.451) 5.542 3.488 ( 0.281 0.011 -0.669) 0.726 3.488 ( -0.281 0.011 0.669) 0.726 4.386 ( -0.617 0.408 -1.601) 1.763 4.386 ( 0.617 0.408 1.601) 1.763 5.622 ( 0.464 0.939 -1.525) 1.850 5.622 ( -0.464 0.939 1.525) 1.850 5.813 ( -0.802 0.719 0.119) 1.084 5.813 ( 0.802 0.719 -0.119) 1.084 5.921 ( 0.564 -1.479 -2.872) 3.279 5.921 ( -0.564 -1.479 2.872) 3.279 6.159 ( -0.704 -0.031 -1.153) 1.351 6.159 ( 0.704 -0.031 1.153) 1.351 8.467 ( -0.063 0.053 -0.002) 0.082 8.467 ( 0.063 0.053 0.002) 0.082 ======================= Grid point 149 (68/72) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( -0.000 0.000 0.000) 0.000 0.351 ( 0.000 0.000 0.000) 0.000 0.607 ( -0.000 0.000 0.000) 0.000 0.607 ( 0.000 0.000 0.000) 0.000 0.876 ( -0.000 -0.000 -0.000) 0.000 0.876 ( -0.000 -0.000 0.000) 0.000 0.888 ( 0.000 0.000 -0.000) 0.000 0.888 ( 0.000 0.000 0.000) 0.000 0.957 ( -0.000 0.000 -0.000) 0.000 0.957 ( -0.000 -0.000 0.000) 0.000 0.980 ( -0.000 0.000 -0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 -0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.274 ( -0.000 -0.000 -0.000) 0.000 1.274 ( -0.000 -0.000 0.000) 0.000 1.437 ( 0.000 0.000 -0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.501 ( 0.000 -0.000 -0.000) 0.000 1.501 ( -0.000 0.000 0.000) 0.000 1.533 ( -0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.597 ( -0.000 0.000 0.000) 0.000 1.730 ( -0.000 0.000 -0.000) 0.000 1.730 ( -0.000 0.000 0.000) 0.000 1.767 ( -0.000 0.000 0.000) 0.000 1.767 ( -0.000 0.000 0.000) 0.000 1.870 ( 0.000 -0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.956 ( -0.000 -0.000 -0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 1.984 ( -0.000 0.000 -0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 2.167 ( -0.000 0.000 0.000) 0.000 2.167 ( -0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 -0.000 0.000) 0.000 2.297 ( 0.000 0.000 0.000) 0.000 2.297 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.415 ( -0.000 0.000 0.000) 0.000 2.443 ( -0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.596 ( -0.000 0.000 0.000) 0.000 3.516 ( -0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 5.599 ( -0.000 0.000 0.000) 0.000 5.599 ( -0.000 0.000 0.000) 0.000 5.793 ( -0.000 0.000 0.000) 0.000 5.793 ( -0.000 0.000 0.000) 0.000 5.849 ( 0.000 0.000 0.000) 0.000 5.849 ( -0.000 0.000 0.000) 0.000 6.215 ( -0.000 0.000 0.000) 0.000 6.215 ( 0.000 0.000 0.000) 0.000 8.464 ( 0.000 0.000 0.000) 0.000 8.464 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 153 (69/72) ======================= q-point: ( 0.12 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 4.014 -1.748 5.254) 6.839 0.431 ( 4.014 1.748 5.254) 6.839 0.632 ( 2.386 -4.491 0.943) 5.172 0.632 ( 2.386 4.491 0.943) 5.172 0.853 ( 0.475 -2.104 -1.865) 2.851 0.853 ( 0.475 2.104 -1.865) 2.851 0.895 ( -2.652 -2.814 2.545) 4.630 0.895 ( -2.652 2.814 2.545) 4.630 0.953 ( 1.616 -1.016 -2.027) 2.784 0.953 ( 1.616 1.016 -2.027) 2.784 1.028 ( 2.563 -0.577 2.182) 3.415 1.028 ( 2.563 0.577 2.182) 3.415 1.243 ( -2.731 -3.362 -0.251) 4.338 1.243 ( -2.731 3.362 -0.251) 4.338 1.259 ( -0.113 -1.336 -1.580) 2.072 1.259 ( -0.113 1.336 -1.580) 2.072 1.408 ( -1.523 -1.478 -1.309) 2.493 1.408 ( -1.523 1.478 -1.309) 2.493 1.456 ( -4.645 -1.460 0.064) 4.870 1.456 ( -4.645 1.460 0.064) 4.870 1.574 ( 2.157 -5.205 2.009) 5.981 1.574 ( 2.157 5.205 2.009) 5.981 1.613 ( 2.439 -2.153 -1.111) 3.438 1.613 ( 2.439 2.153 -1.111) 3.438 1.728 ( -1.361 -1.530 -0.600) 2.134 1.728 ( -1.361 1.530 -0.600) 2.134 1.779 ( 0.378 -2.446 1.827) 3.076 1.779 ( 0.378 2.446 1.827) 3.076 1.849 ( -0.101 -1.114 -1.790) 2.111 1.849 ( -0.101 1.114 -1.790) 2.111 1.891 ( -2.002 -1.725 -2.346) 3.534 1.891 ( -2.002 1.725 -2.346) 3.534 1.998 ( -2.226 -3.407 1.446) 4.319 1.998 ( -2.226 3.407 1.446) 4.319 2.155 ( -0.385 -1.446 -1.016) 1.809 2.155 ( -0.385 1.446 -1.016) 1.809 2.251 ( 1.951 -1.458 -0.113) 2.438 2.251 ( 1.951 1.458 -0.113) 2.438 2.323 ( 0.427 -0.901 0.941) 1.371 2.323 ( 0.427 0.901 0.941) 1.371 2.429 ( -1.827 -2.084 1.617) 3.209 2.429 ( -1.827 2.084 1.617) 3.209 2.456 ( 4.300 -3.267 0.028) 5.400 2.456 ( 4.300 3.267 0.028) 5.400 2.617 ( 1.972 -3.084 0.336) 3.676 2.617 ( 1.972 3.084 0.336) 3.676 3.510 ( -0.325 -0.414 -0.383) 0.651 3.510 ( -0.325 0.414 -0.383) 0.651 4.415 ( -0.551 -1.476 -0.379) 1.621 4.415 ( -0.551 1.476 -0.379) 1.621 5.604 ( 0.368 -0.201 0.385) 0.569 5.604 ( 0.368 0.201 0.385) 0.569 5.794 ( -0.244 -0.613 0.530) 0.846 5.794 ( -0.244 0.613 0.530) 0.846 5.864 ( 2.024 -1.216 -0.750) 2.478 5.864 ( 2.024 1.216 -0.750) 2.478 6.206 ( -1.184 -1.430 0.119) 1.861 6.206 ( -1.184 1.430 0.119) 1.861 8.465 ( 0.077 -0.045 -0.059) 0.107 8.465 ( 0.077 0.045 -0.059) 0.107 ======================= Grid point 155 (70/72) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 1.134 -1.159 3.630) 3.976 0.525 ( 1.134 1.159 3.630) 3.976 0.704 ( 4.109 -2.969 0.803) 5.133 0.704 ( 4.109 2.969 0.803) 5.133 0.843 ( -1.007 -1.908 -0.902) 2.338 0.843 ( -1.007 1.908 -0.902) 2.338 0.881 ( 0.382 -1.558 0.353) 1.643 0.881 ( 0.382 1.558 0.353) 1.643 0.941 ( -1.936 -0.218 -0.105) 1.951 0.941 ( -1.936 0.218 -0.105) 1.951 1.065 ( 0.267 -3.555 -2.177) 4.177 1.065 ( 0.267 3.555 -2.177) 4.177 1.202 ( -2.650 -4.507 3.095) 6.076 1.202 ( -2.650 4.507 3.095) 6.076 1.256 ( 2.278 -2.533 -2.672) 4.330 1.256 ( 2.278 2.533 -2.672) 4.330 1.364 ( -3.650 -1.203 1.617) 4.170 1.364 ( -3.650 1.203 1.617) 4.170 1.397 ( -0.341 -2.239 -1.949) 2.988 1.397 ( -0.341 2.239 -1.949) 2.988 1.598 ( -2.130 -3.152 0.437) 3.829 1.598 ( -2.130 3.152 0.437) 3.829 1.651 ( 2.408 -1.616 -0.448) 2.934 1.651 ( 2.408 1.616 -0.448) 2.934 1.693 ( 0.099 -1.343 -0.809) 1.571 1.693 ( 0.099 1.343 -0.809) 1.571 1.743 ( -2.290 -1.073 -2.012) 3.232 1.743 ( -2.290 1.073 -2.012) 3.232 1.862 ( -0.521 -2.014 -0.327) 2.105 1.862 ( -0.521 2.014 -0.327) 2.105 1.911 ( 4.990 -0.567 2.603) 5.656 1.911 ( 4.990 0.567 2.603) 5.656 1.970 ( -1.664 -3.816 1.787) 4.530 1.970 ( -1.664 3.816 1.787) 4.530 2.141 ( 0.183 -0.303 -1.267) 1.316 2.141 ( 0.183 0.303 -1.267) 1.316 2.266 ( -0.480 -2.160 -0.910) 2.393 2.266 ( -0.480 2.160 -0.910) 2.393 2.320 ( -1.009 -0.534 0.535) 1.261 2.320 ( -1.009 0.534 0.535) 1.261 2.399 ( -2.646 -2.393 -0.019) 3.568 2.399 ( -2.646 2.393 -0.019) 3.568 2.551 ( 5.944 -3.295 -0.038) 6.797 2.551 ( 5.944 3.295 -0.038) 6.797 2.656 ( 1.009 -4.336 1.825) 4.811 2.656 ( 1.009 4.336 1.825) 4.811 3.500 ( -0.402 -0.397 -0.387) 0.684 3.500 ( -0.402 0.397 -0.387) 0.684 4.401 ( -0.576 -1.997 -0.266) 2.095 4.401 ( -0.576 1.997 -0.266) 2.095 5.617 ( 0.664 -0.490 0.324) 0.887 5.617 ( 0.664 0.490 0.324) 0.887 5.799 ( -0.066 -0.857 1.053) 1.359 5.799 ( -0.066 0.857 1.053) 1.359 5.890 ( 2.146 -1.686 -1.269) 3.010 5.890 ( 2.146 1.686 -1.269) 3.010 6.183 ( -1.419 -2.027 0.026) 2.475 6.183 ( -1.419 2.027 0.026) 2.475 8.466 ( 0.128 -0.067 -0.054) 0.154 8.466 ( 0.128 0.067 -0.054) 0.154 ======================= Grid point 157 (71/72) ======================= q-point: ( 0.38 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 0.475 -2.346 2.427) 3.409 0.569 ( 0.475 2.346 2.427) 3.409 0.712 ( 0.153 -0.981 -3.819) 3.945 0.712 ( 0.153 0.981 -3.819) 3.945 0.845 ( -0.338 -5.867 1.048) 5.969 0.845 ( -0.338 5.867 1.048) 5.969 0.892 ( -2.688 -3.150 1.063) 4.275 0.892 ( -2.688 3.150 1.063) 4.275 0.921 ( 2.345 -2.549 1.789) 3.899 0.921 ( 2.345 2.549 1.789) 3.899 1.009 ( -1.514 -2.726 -3.541) 4.718 1.009 ( -1.514 2.726 -3.541) 4.718 1.193 ( -2.317 -2.301 -0.169) 3.270 1.193 ( -2.317 2.301 -0.169) 3.270 1.262 ( 1.062 -3.628 -0.519) 3.815 1.262 ( 1.062 3.628 -0.519) 3.815 1.362 ( 2.137 -1.310 -0.251) 2.519 1.362 ( 2.137 1.310 -0.251) 2.519 1.393 ( 0.101 -1.615 0.997) 1.901 1.393 ( 0.101 1.615 0.997) 1.901 1.524 ( -4.628 -2.734 -0.439) 5.393 1.524 ( -4.628 2.734 -0.439) 5.393 1.677 ( -0.656 -0.666 -1.184) 1.508 1.677 ( -0.656 0.666 -1.184) 1.508 1.699 ( 1.826 -2.271 0.370) 2.938 1.699 ( 1.826 2.271 0.370) 2.938 1.726 ( 1.465 -0.325 -0.253) 1.522 1.726 ( 1.465 0.325 -0.253) 1.522 1.836 ( -2.294 -0.885 0.296) 2.476 1.836 ( -2.294 0.885 0.296) 2.476 1.993 ( 2.263 -0.715 1.496) 2.805 1.993 ( 2.263 0.715 1.496) 2.805 2.038 ( 5.743 -3.079 2.642) 7.032 2.038 ( 5.743 3.079 2.642) 7.032 2.130 ( -0.415 -0.387 -0.822) 0.999 2.130 ( -0.415 0.387 -0.822) 0.999 2.231 ( -1.611 -1.043 -0.991) 2.160 2.231 ( -1.611 1.043 -0.991) 2.160 2.283 ( -4.309 -2.691 -0.123) 5.082 2.283 ( -4.309 2.691 -0.123) 5.082 2.360 ( -0.745 -0.866 -1.045) 1.548 2.360 ( -0.745 0.866 -1.045) 1.548 2.630 ( 4.659 -2.289 -2.148) 5.617 2.630 ( 4.659 2.289 -2.148) 5.617 2.683 ( -1.065 -4.728 3.322) 5.876 2.683 ( -1.065 4.728 3.322) 5.876 3.491 ( -0.252 -0.170 -0.164) 0.345 3.491 ( -0.252 0.170 -0.164) 0.345 4.392 ( -0.295 -1.358 -0.010) 1.390 4.392 ( -0.295 1.358 -0.010) 1.390 5.629 ( 0.466 -0.474 0.019) 0.665 5.629 ( 0.466 0.474 0.019) 0.665 5.813 ( 0.164 -0.538 1.258) 1.378 5.813 ( 0.164 0.538 1.258) 1.378 5.903 ( 1.028 -1.197 -1.297) 2.042 5.903 ( 1.028 1.197 -1.297) 2.042 6.165 ( -0.716 -1.428 -0.037) 1.598 6.165 ( -0.716 1.428 -0.037) 1.598 8.467 ( 0.097 -0.053 -0.022) 0.113 8.467 ( 0.097 0.053 -0.022) 0.113 ======================= Grid point 159 (72/72) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 0.000 0.000 -0.000) 0.000 0.578 ( 0.000 0.000 0.000) 0.000 0.714 ( 0.000 -0.000 -0.000) 0.000 0.714 ( 0.000 0.000 0.000) 0.000 0.805 ( 0.000 -0.000 0.000) 0.000 0.805 ( 0.000 0.000 0.000) 0.000 0.894 ( -0.000 0.000 -0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 0.958 ( 0.000 -0.000 0.000) 0.000 0.958 ( -0.000 0.000 0.000) 0.000 0.987 ( 0.000 -0.000 -0.000) 0.000 0.987 ( 0.000 0.000 -0.000) 0.000 1.151 ( 0.000 0.000 -0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 -0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.394 ( 0.000 0.000 -0.000) 0.000 1.394 ( 0.000 0.000 -0.000) 0.000 1.397 ( 0.000 -0.000 -0.000) 0.000 1.397 ( -0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 -0.000) 0.000 1.477 ( 0.000 0.000 -0.000) 0.000 1.655 ( 0.000 0.000 -0.000) 0.000 1.655 ( 0.000 -0.000 0.000) 0.000 1.731 ( 0.000 0.000 -0.000) 0.000 1.731 ( 0.000 -0.000 0.000) 0.000 1.737 ( 0.000 -0.000 -0.000) 0.000 1.737 ( -0.000 0.000 0.000) 0.000 1.812 ( -0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 2.032 ( -0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 -0.000) 0.000 2.110 ( 0.000 0.000 -0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 -0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 -0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.224 ( -0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 -0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 -0.000 -0.000) 0.000 2.656 ( -0.000 0.000 0.000) 0.000 2.692 ( -0.000 -0.000 0.000) 0.000 2.692 ( 0.000 0.000 -0.000) 0.000 3.488 ( 0.000 0.000 -0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 4.390 ( 0.000 0.000 -0.000) 0.000 4.390 ( 0.000 0.000 0.000) 0.000 5.633 ( 0.000 0.000 -0.000) 0.000 5.633 ( 0.000 0.000 -0.000) 0.000 5.823 ( 0.000 0.000 0.000) 0.000 5.823 ( 0.000 0.000 0.000) 0.000 5.902 ( 0.000 0.000 -0.000) 0.000 5.902 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000 8.468 ( 0.000 0.000 -0.000) 0.000 8.468 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/11520 10.0 6.832 4.993 4.012 0.000 -0.690 0.000 3/11520 20.0 1.927 1.450 1.291 0.000 -0.167 0.000 3/11520 30.0 1.091 0.823 0.746 0.000 -0.085 0.000 3/11520 40.0 0.774 0.583 0.531 0.000 -0.057 0.000 3/11520 50.0 0.606 0.457 0.416 0.000 -0.044 0.000 3/11520 60.0 0.501 0.378 0.344 0.000 -0.036 0.000 3/11520 70.0 0.428 0.323 0.294 0.000 -0.030 0.000 3/11520 80.0 0.374 0.283 0.258 0.000 -0.027 0.000 3/11520 90.0 0.333 0.252 0.229 0.000 -0.024 0.000 3/11520 100.0 0.300 0.227 0.207 0.000 -0.021 0.000 3/11520 110.0 0.273 0.207 0.189 0.000 -0.019 0.000 3/11520 120.0 0.251 0.190 0.173 0.000 -0.018 0.000 3/11520 130.0 0.232 0.176 0.160 0.000 -0.017 0.000 3/11520 140.0 0.215 0.164 0.149 0.000 -0.015 0.000 3/11520 150.0 0.201 0.153 0.139 0.000 -0.014 0.000 3/11520 160.0 0.189 0.144 0.131 0.000 -0.014 0.000 3/11520 170.0 0.178 0.135 0.123 0.000 -0.013 0.000 3/11520 180.0 0.168 0.128 0.117 0.000 -0.012 0.000 3/11520 190.0 0.159 0.121 0.111 0.000 -0.012 0.000 3/11520 200.0 0.151 0.115 0.105 0.000 -0.011 0.000 3/11520 210.0 0.144 0.110 0.100 0.000 -0.011 0.000 3/11520 220.0 0.138 0.105 0.096 0.000 -0.010 0.000 3/11520 230.0 0.132 0.101 0.092 0.000 -0.010 0.000 3/11520 240.0 0.127 0.097 0.088 0.000 -0.009 0.000 3/11520 250.0 0.121 0.093 0.085 0.000 -0.009 0.000 3/11520 260.0 0.117 0.089 0.081 0.000 -0.009 0.000 3/11520 270.0 0.113 0.086 0.078 0.000 -0.008 0.000 3/11520 280.0 0.109 0.083 0.076 0.000 -0.008 0.000 3/11520 290.0 0.105 0.080 0.073 0.000 -0.008 0.000 3/11520 300.0 0.101 0.077 0.071 0.000 -0.007 0.000 3/11520 310.0 0.098 0.075 0.068 0.000 -0.007 0.000 3/11520 320.0 0.095 0.073 0.066 0.000 -0.007 0.000 3/11520 330.0 0.092 0.070 0.064 0.000 -0.007 0.000 3/11520 340.0 0.090 0.068 0.062 0.000 -0.007 0.000 3/11520 350.0 0.087 0.067 0.061 0.000 -0.006 0.000 3/11520 360.0 0.085 0.065 0.059 0.000 -0.006 0.000 3/11520 370.0 0.082 0.063 0.057 0.000 -0.006 0.000 3/11520 380.0 0.080 0.061 0.056 0.000 -0.006 0.000 3/11520 390.0 0.078 0.060 0.054 0.000 -0.006 0.000 3/11520 400.0 0.076 0.058 0.053 0.000 -0.006 0.000 3/11520 410.0 0.074 0.057 0.052 0.000 -0.005 0.000 3/11520 420.0 0.073 0.056 0.051 0.000 -0.005 0.000 3/11520 430.0 0.071 0.054 0.049 0.000 -0.005 0.000 3/11520 440.0 0.069 0.053 0.048 0.000 -0.005 0.000 3/11520 450.0 0.068 0.052 0.047 0.000 -0.005 0.000 3/11520 460.0 0.066 0.051 0.046 0.000 -0.005 0.000 3/11520 470.0 0.065 0.050 0.045 0.000 -0.005 0.000 3/11520 480.0 0.064 0.049 0.044 0.000 -0.005 0.000 3/11520 490.0 0.062 0.048 0.043 0.000 -0.005 0.000 3/11520 500.0 0.061 0.047 0.043 0.000 -0.005 0.000 3/11520 510.0 0.060 0.046 0.042 0.000 -0.004 0.000 3/11520 520.0 0.059 0.045 0.041 0.000 -0.004 0.000 3/11520 530.0 0.058 0.044 0.040 0.000 -0.004 0.000 3/11520 540.0 0.057 0.043 0.039 0.000 -0.004 0.000 3/11520 550.0 0.056 0.042 0.039 0.000 -0.004 0.000 3/11520 560.0 0.055 0.042 0.038 0.000 -0.004 0.000 3/11520 570.0 0.054 0.041 0.037 0.000 -0.004 0.000 3/11520 580.0 0.053 0.040 0.037 0.000 -0.004 0.000 3/11520 590.0 0.052 0.040 0.036 0.000 -0.004 0.000 3/11520 600.0 0.051 0.039 0.036 0.000 -0.004 0.000 3/11520 610.0 0.050 0.038 0.035 0.000 -0.004 0.000 3/11520 620.0 0.049 0.038 0.034 0.000 -0.004 0.000 3/11520 630.0 0.049 0.037 0.034 0.000 -0.004 0.000 3/11520 640.0 0.048 0.037 0.033 0.000 -0.004 0.000 3/11520 650.0 0.047 0.036 0.033 0.000 -0.003 0.000 3/11520 660.0 0.046 0.035 0.032 0.000 -0.003 0.000 3/11520 670.0 0.046 0.035 0.032 0.000 -0.003 0.000 3/11520 680.0 0.045 0.034 0.031 0.000 -0.003 0.000 3/11520 690.0 0.044 0.034 0.031 0.000 -0.003 0.000 3/11520 700.0 0.044 0.033 0.030 0.000 -0.003 0.000 3/11520 710.0 0.043 0.033 0.030 0.000 -0.003 0.000 3/11520 720.0 0.042 0.032 0.030 0.000 -0.003 0.000 3/11520 730.0 0.042 0.032 0.029 0.000 -0.003 0.000 3/11520 740.0 0.041 0.032 0.029 0.000 -0.003 0.000 3/11520 750.0 0.041 0.031 0.028 0.000 -0.003 0.000 3/11520 760.0 0.040 0.031 0.028 0.000 -0.003 0.000 3/11520 770.0 0.040 0.030 0.028 0.000 -0.003 0.000 3/11520 780.0 0.039 0.030 0.027 0.000 -0.003 0.000 3/11520 790.0 0.039 0.030 0.027 0.000 -0.003 0.000 3/11520 800.0 0.038 0.029 0.027 0.000 -0.003 0.000 3/11520 810.0 0.038 0.029 0.026 0.000 -0.003 0.000 3/11520 820.0 0.037 0.029 0.026 0.000 -0.003 0.000 3/11520 830.0 0.037 0.028 0.026 0.000 -0.003 0.000 3/11520 840.0 0.036 0.028 0.025 0.000 -0.003 0.000 3/11520 850.0 0.036 0.028 0.025 0.000 -0.003 0.000 3/11520 860.0 0.036 0.027 0.025 0.000 -0.003 0.000 3/11520 870.0 0.035 0.027 0.025 0.000 -0.003 0.000 3/11520 880.0 0.035 0.027 0.024 0.000 -0.003 0.000 3/11520 890.0 0.034 0.026 0.024 0.000 -0.003 0.000 3/11520 900.0 0.034 0.026 0.024 0.000 -0.003 0.000 3/11520 910.0 0.034 0.026 0.023 0.000 -0.002 0.000 3/11520 920.0 0.033 0.025 0.023 0.000 -0.002 0.000 3/11520 930.0 0.033 0.025 0.023 0.000 -0.002 0.000 3/11520 940.0 0.033 0.025 0.023 0.000 -0.002 0.000 3/11520 950.0 0.032 0.025 0.022 0.000 -0.002 0.000 3/11520 960.0 0.032 0.024 0.022 0.000 -0.002 0.000 3/11520 970.0 0.032 0.024 0.022 0.000 -0.002 0.000 3/11520 980.0 0.031 0.024 0.022 0.000 -0.002 0.000 3/11520 990.0 0.031 0.024 0.022 0.000 -0.002 0.000 3/11520 1000.0 0.031 0.023 0.021 0.000 -0.002 0.000 3/11520 Thermal conductivity related properties were written into "kappa-m864.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:57:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|